ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide

C36H42N4O10S2 — CID 162129396

IUPACethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide
SMILESCCOC(=O)N[C@H]1COc2c(S(=O)(=O)Nc3ccccc3)ccc(OC)c2C1.CN[C@H]1COc2c(S(=O)(=O)Nc3ccccc3)ccc(OC)c2C1
InChIInChI=1S/C19H22N2O6S.C17H20N2O4S/c1-3-26-19(22)20-14-11-15-16(25-2)9-10-17(18(15)27-12-14)28(23,24)21-13-7-5-4-6-8-13;1-18-13-10-14-15(22-2)8-9-16(17(14)23-11-13)24(20,21)19-12-6-4-3-5-7-12/h4-10,14,21H,3,11-12H2,1-2H3,(H,20,22);3-9,13,18-19H,10-11H2,1-2H3/t14-;13-/m11/s1
InChIKeyZILSCRCPKFKBKV-YHDDXKOVSA-N
MW754.88 g/mol
LogP4.56
Rot. Bonds11

About ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide

ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide (PubChem CID 162129396) has the molecular formula C36H42N4O10S2 and a molecular weight of 754.88 g/mol. Its IUPAC name is ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide.

Molecular Properties

Compound Nameethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide
PubChem CID162129396
Molecular FormulaC36H42N4O10S2
Molecular Weight754.88 g/mol
Exact Mass754.23
IUPAC Nameethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide
SMILESCCOC(=O)N[C@H]1COc2c(S(=O)(=O)Nc3ccccc3)ccc(OC)c2C1.CN[C@H]1COc2c(S(=O)(=O)Nc3ccccc3)ccc(OC)c2C1
InChIInChI=1S/C19H22N2O6S.C17H20N2O4S/c1-3-26-19(22)20-14-11-15-16(25-2)9-10-17(18(15)27-12-14)28(23,24)21-13-7-5-4-6-8-13;1-18-13-10-14-15(22-2)8-9-16(17(14)23-11-13)24(20,21)19-12-6-4-3-5-7-12/h4-10,14,21H,3,11-12H2,1-2H3,(H,20,22);3-9,13,18-19H,10-11H2,1-2H3/t14-;13-/m11/s1
InChIKeyZILSCRCPKFKBKV-YHDDXKOVSA-N
XLogP4.56
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.88
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide with MolForge

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Related Compounds

(3R)-N-(4-cyanophenyl)-5-methoxy-3-(methylamino)-3,4-dihydro-2H-chromene-8-sulfonamide
CID 11999125
(6R)-6-(dimethylamino)-4-methoxy-N-phenyl-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 11999840
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630
N-(4-chlorophenyl)-4-methoxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-sulfonamide
CID 73173660
(3R)-N-(3-chloro-4-fluorophenyl)-5-methoxy-3-[methyl(propan-2-yl)amino]-3,4-dihydro-2H-chromene-8-sulfonamide
CID 11998900
N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]-4-methylnaphthalene-1-sulfonamide
CID 15949694
[(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 69074637
4-[(4-methoxy-2,3-dimethylphenyl)sulfonylamino]benzoic acid
CID 15944036
ethyl 4-[(5-methoxy-2,4-dimethylphenyl)sulfonylamino]benzoate
CID 2236611
4-[(4-ethoxy-2,3-dimethylphenyl)sulfonylamino]benzoic acid
CID 39845076
2-cyano-N-[(3R)-3-(dimethylamino)-5-methoxy-3,4-dihydro-2H-chromen-8-yl]benzenesulfonamide
CID 68952502
N-cyclopentyl-4-methoxy-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 9164185

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide?
The IUPAC name of ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide (CID 162129396) is ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide.
What is the SMILES notation for ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide?
The canonical SMILES for ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide is CCOC(=O)N[C@H]1COc2c(S(=O)(=O)Nc3ccccc3)ccc(OC)c2C1.CN[C@H]1COc2c(S(=O)(=O)Nc3ccccc3)ccc(OC)c2C1.
What is the InChIKey of ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide?
The InChIKey is ZILSCRCPKFKBKV-YHDDXKOVSA-N. The full InChI is InChI=1S/C19H22N2O6S.C17H20N2O4S/c1-3-26-19(22)20-14-11-15-16(25-2)9-10-17(18(15)27-12-14)28(23,24)21-13-7-5-4-6-8-13;1-18-13-10-14-15(22-2)8-9-16(17(14)23-11-13)24(20,21)19-12-6-4-3-5-7-12/h4-10,14,21H,3,11-12H2,1-2H3,(H,20,22);3-9,13,18-19H,10-11H2,1-2H3/t14-;13-/m11/s1.
What are the key properties of ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide?
ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide has a molecular weight of 754.88 g/mol, XLogP of 4.56, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R)-5-methoxy-8-(phenylsulfamoyl)-3,4-dihydro-2H-chromen-3-yl]carbamate;(3R)-5-methoxy-3-(methylamino)-N-phenyl-3,4-dihydro-2H-chromene-8-sulfonamide is sourced from PubChem (CID 162129396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).