4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide

C29H28ClN5O5S — CID 1408086

IUPAC4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CNC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C29H28ClN5O5S/c30-25-26(29(38)35(28(25)37)22-6-2-1-3-7-22)32-18-19-9-11-20(12-10-19)27(36)33-21-13-15-23(16-14-21)41(39,40)34-24-8-4-5-17-31-24/h4-5,8-17,22,32H,1-3,6-7,18H2,(H,31,34)(H,33,36)
InChIKeyYWCNDDYNFGHRJG-UHFFFAOYSA-N
MW594.09 g/mol
LogP4.38
Rot. Bonds9

About 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide

4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide (PubChem CID 1408086) has the molecular formula C29H28ClN5O5S and a molecular weight of 594.09 g/mol. Its IUPAC name is 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
PubChem CID1408086
Molecular FormulaC29H28ClN5O5S
Molecular Weight594.09 g/mol
Exact Mass593.15
IUPAC Name4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CNC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1
InChIInChI=1S/C29H28ClN5O5S/c30-25-26(29(38)35(28(25)37)22-6-2-1-3-7-22)32-18-19-9-11-20(12-10-19)27(36)33-21-13-15-23(16-14-21)41(39,40)34-24-8-4-5-17-31-24/h4-5,8-17,22,32H,1-3,6-7,18H2,(H,31,34)(H,33,36)
InChIKeyYWCNDDYNFGHRJG-UHFFFAOYSA-N
XLogP4.38
TPSA137.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.09
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetamidophenyl)-4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzamide
CID 1408084
4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(4-methylphenyl)benzamide
CID 1408042
4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-(3-chlorophenyl)benzamide
CID 1408064
ethyl 4-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoate
CID 1408062
2-[[4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]benzoyl]amino]benzoic acid
CID 1408080
4-(piperidin-1-ylsulfonylmethyl)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 43909304
3,4-dichloro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 1078174
4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 28635441
4-(benzylamino)-N-pyridin-2-ylbenzenesulfonamide
CID 67330648
3,4-dimethyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 1078179
4-methyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 53257044
N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 725106

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide (CID 1408086) is 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide is O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1ccc(CNC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)cc1.
What is the InChIKey of 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide?
The InChIKey is YWCNDDYNFGHRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O5S/c30-25-26(29(38)35(28(25)37)22-6-2-1-3-7-22)32-18-19-9-11-20(12-10-19)27(36)33-21-13-15-23(16-14-21)41(39,40)34-24-8-4-5-17-31-24/h4-5,8-17,22,32H,1-3,6-7,18H2,(H,31,34)(H,33,36).
What are the key properties of 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide?
4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide has a molecular weight of 594.09 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]methyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 1408086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).