4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

C31H27N5O5S2 — CID 43915430

IUPAC4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4ccccc4)S(=O)(=O)c4ccccc4)cc3)cc2)n1
InChIInChI=1S/C31H27N5O5S2/c1-23-20-21-32-31(33-23)35-42(38,39)28-18-16-26(17-19-28)34-30(37)25-14-12-24(13-15-25)22-36(27-8-4-2-5-9-27)43(40,41)29-10-6-3-7-11-29/h2-21H,22H2,1H3,(H,34,37)(H,32,33,35)
InChIKeyCODDUGXXUODSMR-UHFFFAOYSA-N
MW613.72 g/mol
LogP5.23
Rot. Bonds10

About 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 43915430) has the molecular formula C31H27N5O5S2 and a molecular weight of 613.72 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
PubChem CID43915430
Molecular FormulaC31H27N5O5S2
Molecular Weight613.72 g/mol
Exact Mass613.15
IUPAC Name4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4ccccc4)S(=O)(=O)c4ccccc4)cc3)cc2)n1
InChIInChI=1S/C31H27N5O5S2/c1-23-20-21-32-31(33-23)35-42(38,39)28-18-16-26(17-19-28)34-30(37)25-14-12-24(13-15-25)22-36(27-8-4-2-5-9-27)43(40,41)29-10-6-3-7-11-29/h2-21H,22H2,1H3,(H,34,37)(H,32,33,35)
InChIKeyCODDUGXXUODSMR-UHFFFAOYSA-N
XLogP5.23
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[benzyl(propan-2-yl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 2147450
4-(dibutylsulfamoyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 18560761
4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 2147322
4-tert-butyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1150961
4-iodo-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 38011101
4-[dimethylsulfamoyl(methyl)amino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 30396309
4-[bis(prop-2-enyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 2147353
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 46771889
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 99940257
4-(benzenesulfonamido)-2-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 99943631
4-[[N-(benzenesulfonyl)anilino]methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502160
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 43908824

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (CID 43915430) is 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(CN(c4ccccc4)S(=O)(=O)c4ccccc4)cc3)cc2)n1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The InChIKey is CODDUGXXUODSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O5S2/c1-23-20-21-32-31(33-23)35-42(38,39)28-18-16-26(17-19-28)34-30(37)25-14-12-24(13-15-25)22-36(27-8-4-2-5-9-27)43(40,41)29-10-6-3-7-11-29/h2-21H,22H2,1H3,(H,34,37)(H,32,33,35).
What are the key properties of 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 613.72 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 43915430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).