[3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

C24H27N3O7S — CID 59139111

IUPAC[3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(NS(=O)(=O)CC(=O)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C24H27N3O7S/c1-15-19-10-9-18(33-24(30)27(4)5)13-21(19)34-23(29)20(15)12-16-7-6-8-17(11-16)25-35(31,32)14-22(28)26(2)3/h6-11,13,25H,12,14H2,1-5H3
InChIKeyDXPHPNSWZGSRHZ-UHFFFAOYSA-N
MW501.56 g/mol
LogP2.58
Rot. Bonds7

About [3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

[3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 59139111) has the molecular formula C24H27N3O7S and a molecular weight of 501.56 g/mol. Its IUPAC name is [3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID59139111
Molecular FormulaC24H27N3O7S
Molecular Weight501.56 g/mol
Exact Mass501.16
IUPAC Name[3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(NS(=O)(=O)CC(=O)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIInChI=1S/C24H27N3O7S/c1-15-19-10-9-18(33-24(30)27(4)5)13-21(19)34-23(29)20(15)12-16-7-6-8-17(11-16)25-35(31,32)14-22(28)26(2)3/h6-11,13,25H,12,14H2,1-5H3
InChIKeyDXPHPNSWZGSRHZ-UHFFFAOYSA-N
XLogP2.58
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59139410
2-[[3-[[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)chromen-3-yl]methyl]phenyl]sulfamoyl]acetamide
CID 59139431
[6-isocyano-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139306
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
CID 162315601
[3-[(6-amino-2-pyridinyl)methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139378
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
CID 87181749
CID 87181749
[3-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 165147885
[3-[[3-amino-6-(methylsulfamoyl)-2-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 25206584
[6-fluoro-4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753501
7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one
CID 163624273

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 59139111) is [3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(NS(=O)(=O)CC(=O)N(C)C)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12.
What is the InChIKey of [3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is DXPHPNSWZGSRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7S/c1-15-19-10-9-18(33-24(30)27(4)5)13-21(19)34-23(29)20(15)12-16-7-6-8-17(11-16)25-35(31,32)14-22(28)26(2)3/h6-11,13,25H,12,14H2,1-5H3.
What are the key properties of [3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 501.56 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 59139111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).