[6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

C25H29ClN4O6S — CID 59139161

IUPAC[6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(NS(=O)(=O)N3CCN(C)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C25H29ClN4O6S/c1-16-19-14-21(26)23(36-25(32)28(2)3)15-22(19)35-24(31)20(16)13-17-6-5-7-18(12-17)27-37(33,34)30-10-8-29(4)9-11-30/h5-7,12,14-15,27H,8-11,13H2,1-4H3
InChIKeyXRTVFJCRUVMBFK-UHFFFAOYSA-N
MW549.05 g/mol
LogP3.31
Rot. Bonds6

About [6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

[6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 59139161) has the molecular formula C25H29ClN4O6S and a molecular weight of 549.05 g/mol. Its IUPAC name is [6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID59139161
Molecular FormulaC25H29ClN4O6S
Molecular Weight549.05 g/mol
Exact Mass548.15
IUPAC Name[6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(NS(=O)(=O)N3CCN(C)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C25H29ClN4O6S/c1-16-19-14-21(26)23(36-25(32)28(2)3)15-22(19)35-24(31)20(16)13-17-6-5-7-18(12-17)27-37(33,34)30-10-8-29(4)9-11-30/h5-7,12,14-15,27H,8-11,13H2,1-4H3
InChIKeyXRTVFJCRUVMBFK-UHFFFAOYSA-N
XLogP3.31
TPSA112.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.05
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 59139161) is [6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(NS(=O)(=O)N3CCN(C)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.
What is the InChIKey of [6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is XRTVFJCRUVMBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O6S/c1-16-19-14-21(26)23(36-25(32)28(2)3)15-22(19)35-24(31)20(16)13-17-6-5-7-18(12-17)27-37(33,34)30-10-8-29(4)9-11-30/h5-7,12,14-15,27H,8-11,13H2,1-4H3.
What are the key properties of [6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 549.05 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-methyl-3-[[3-[(4-methylpiperazin-1-yl)sulfonylamino]phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 59139161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).