[3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

C28H37ClN4O6S — CID 89288093

IUPAC[3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(S(=O)(=O)N(C(C)N(C)C)C(C)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C28H37ClN4O6S/c1-17-22-15-24(29)26(39-28(35)32(8)9)16-25(22)38-27(34)23(17)14-20-11-10-12-21(13-20)40(36,37)33(18(2)30(4)5)19(3)31(6)7/h10-13,15-16,18-19H,14H2,1-9H3
InChIKeyYAFGKIOPQBFBJE-UHFFFAOYSA-N
MW593.15 g/mol
LogP4.21
Rot. Bonds9

About [3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

[3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 89288093) has the molecular formula C28H37ClN4O6S and a molecular weight of 593.15 g/mol. Its IUPAC name is [3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID89288093
Molecular FormulaC28H37ClN4O6S
Molecular Weight593.15 g/mol
Exact Mass592.21
IUPAC Name[3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(S(=O)(=O)N(C(C)N(C)C)C(C)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C28H37ClN4O6S/c1-17-22-15-24(29)26(39-28(35)32(8)9)16-25(22)38-27(34)23(17)14-20-11-10-12-21(13-20)40(36,37)33(18(2)30(4)5)19(3)31(6)7/h10-13,15-16,18-19H,14H2,1-9H3
InChIKeyYAFGKIOPQBFBJE-UHFFFAOYSA-N
XLogP4.21
TPSA103.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.15
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[6-chloro-3-[[3-[1-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89288034
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484
[6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491428
[6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491486
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
CID 162315601
[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491583
[6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89287969
CID 87181749
CID 87181749
[6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89304614
[5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid
CID 89288051

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 89288093) is [3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(S(=O)(=O)N(C(C)N(C)C)C(C)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.
What is the InChIKey of [3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is YAFGKIOPQBFBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O6S/c1-17-22-15-24(29)26(39-28(35)32(8)9)16-25(22)38-27(34)23(17)14-20-11-10-12-21(13-20)40(36,37)33(18(2)30(4)5)19(3)31(6)7/h10-13,15-16,18-19H,14H2,1-9H3.
What are the key properties of [3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 593.15 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 89288093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).