3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate

C104H109N7O30S6 — CID 162061485

IUPAC3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)c(S(=O)(=O)N3CCCC(C)C3)cc2c1.COC(=O)c1ccc2oc(=O)c(S(=O)(=O)N3CCCCCC3)cc2c1.COC(=O)c1ccc2oc(=O)c(S(=O)(=O)N3CCc4ccccc4C3)cc2c1.Cc1ccc2oc(=O)c(S(=O)(=O)N3CCCCCC3)cc2c1.Cc1ccc2oc(=O)c(S(=O)(=O)N3CCN(C)CC3)cc2c1.Cc1ccc2oc(=O)c(S(=O)(=O)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C20H17NO6S.C19H17NO4S.2C17H19NO6S.C16H19NO4S.C15H18N2O4S/c1-26-19(22)14-6-7-17-16(10-14)11-18(20(23)27-17)28(24,25)21-9-8-13-4-2-3-5-15(13)12-21;1-13-6-7-17-16(10-13)11-18(19(21)24-17)25(22,23)20-9-8-14-4-2-3-5-15(14)12-20;1-11-4-3-7-18(10-11)25(21,22)15-9-13-8-12(16(19)23-2)5-6-14(13)24-17(15)20;1-23-16(19)12-6-7-14-13(10-12)11-15(17(20)24-14)25(21,22)18-8-4-2-3-5-9-18;1-12-6-7-14-13(10-12)11-15(16(18)21-14)22(19,20)17-8-4-2-3-5-9-17;1-11-3-4-13-12(9-11)10-14(15(18)21-13)22(19,20)17-7-5-16(2)6-8-17/h2-7,10-11H,8-9,12H2,1H3;2-7,10-11H,8-9,12H2,1H3;5-6,8-9,11H,3-4,7,10H2,1-2H3;6-7,10-11H,2-5,8-9H2,1H3;6-7,10-11H,2-5,8-9H2,1H3;3-4,9-10H,5-8H2,1-2H3
InChIKeyYZXAYFCEMJEWBB-UHFFFAOYSA-N
MW2129.44 g/mol
LogP13.02
Rot. Bonds15

About 3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate

3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate (PubChem CID 162061485) has the molecular formula C104H109N7O30S6 and a molecular weight of 2129.44 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate
PubChem CID162061485
Molecular FormulaC104H109N7O30S6
Molecular Weight2129.44 g/mol
Exact Mass2127.55
IUPAC Name3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)c(S(=O)(=O)N3CCCC(C)C3)cc2c1.COC(=O)c1ccc2oc(=O)c(S(=O)(=O)N3CCCCCC3)cc2c1.COC(=O)c1ccc2oc(=O)c(S(=O)(=O)N3CCc4ccccc4C3)cc2c1.Cc1ccc2oc(=O)c(S(=O)(=O)N3CCCCCC3)cc2c1.Cc1ccc2oc(=O)c(S(=O)(=O)N3CCN(C)CC3)cc2c1.Cc1ccc2oc(=O)c(S(=O)(=O)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C20H17NO6S.C19H17NO4S.2C17H19NO6S.C16H19NO4S.C15H18N2O4S/c1-26-19(22)14-6-7-17-16(10-14)11-18(20(23)27-17)28(24,25)21-9-8-13-4-2-3-5-15(13)12-21;1-13-6-7-17-16(10-13)11-18(19(21)24-17)25(22,23)20-9-8-14-4-2-3-5-15(14)12-20;1-11-4-3-7-18(10-11)25(21,22)15-9-13-8-12(16(19)23-2)5-6-14(13)24-17(15)20;1-23-16(19)12-6-7-14-13(10-12)11-15(17(20)24-14)25(21,22)18-8-4-2-3-5-9-18;1-12-6-7-14-13(10-12)11-15(16(18)21-14)22(19,20)17-8-4-2-3-5-9-17;1-11-3-4-13-12(9-11)10-14(15(18)21-13)22(19,20)17-7-5-16(2)6-8-17/h2-7,10-11H,8-9,12H2,1H3;2-7,10-11H,8-9,12H2,1H3;5-6,8-9,11H,3-4,7,10H2,1-2H3;6-7,10-11H,2-5,8-9H2,1H3;6-7,10-11H,2-5,8-9H2,1H3;3-4,9-10H,5-8H2,1-2H3
InChIKeyYZXAYFCEMJEWBB-UHFFFAOYSA-N
XLogP13.02
TPSA487.68 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds15
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002129.44
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate with MolForge

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one
CID 20931245
7-methoxy-3-[(3R)-3-methylpiperidin-1-yl]sulfonylchromen-2-one
CID 92501766
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069044
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197
4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55612530
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048
methyl 4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]sulfonylbenzoate
CID 121153702
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-propan-2-ylthiophene-2-carboxamide
CID 46532010
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3475512

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate (CID 162061485) is 3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate is COC(=O)c1ccc2oc(=O)c(S(=O)(=O)N3CCCC(C)C3)cc2c1.COC(=O)c1ccc2oc(=O)c(S(=O)(=O)N3CCCCCC3)cc2c1.COC(=O)c1ccc2oc(=O)c(S(=O)(=O)N3CCc4ccccc4C3)cc2c1.Cc1ccc2oc(=O)c(S(=O)(=O)N3CCCCCC3)cc2c1.Cc1ccc2oc(=O)c(S(=O)(=O)N3CCN(C)CC3)cc2c1.Cc1ccc2oc(=O)c(S(=O)(=O)N3CCc4ccccc4C3)cc2c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate?
The InChIKey is YZXAYFCEMJEWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6S.C19H17NO4S.2C17H19NO6S.C16H19NO4S.C15H18N2O4S/c1-26-19(22)14-6-7-17-16(10-14)11-18(20(23)27-17)28(24,25)21-9-8-13-4-2-3-5-15(13)12-21;1-13-6-7-17-16(10-13)11-18(19(21)24-17)25(22,23)20-9-8-14-4-2-3-5-15(14)12-20;1-11-4-3-7-18(10-11)25(21,22)15-9-13-8-12(16(19)23-2)5-6-14(13)24-17(15)20;1-23-16(19)12-6-7-14-13(10-12)11-15(17(20)24-14)25(21,22)18-8-4-2-3-5-9-18;1-12-6-7-14-13(10-12)11-15(16(18)21-14)22(19,20)17-8-4-2-3-5-9-17;1-11-3-4-13-12(9-11)10-14(15(18)21-13)22(19,20)17-7-5-16(2)6-8-17/h2-7,10-11H,8-9,12H2,1H3;2-7,10-11H,8-9,12H2,1H3;5-6,8-9,11H,3-4,7,10H2,1-2H3;6-7,10-11H,2-5,8-9H2,1H3;6-7,10-11H,2-5,8-9H2,1H3;3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate?
3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate has a molecular weight of 2129.44 g/mol, XLogP of 13.02, 15 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-6-methylchromen-2-one;3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-6-methylchromen-2-one;methyl 3-(azepan-1-ylsulfonyl)-2-oxochromene-6-carboxylate;methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-oxochromene-6-carboxylate;6-methyl-3-(4-methylpiperazin-1-yl)sulfonylchromen-2-one;methyl 3-(3-methylpiperidin-1-yl)sulfonyl-2-oxochromene-6-carboxylate is sourced from PubChem (CID 162061485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).