4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide

C20H23N3O4S — CID 172880315

IUPAC4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)NCCCC(CO)NC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H23N3O4S/c1-15-4-10-19(11-5-15)28(26,27)22-12-2-3-18(14-24)23-20(25)17-8-6-16(13-21)7-9-17/h4-11,18,22,24H,2-3,12,14H2,1H3,(H,23,25)
InChIKeyCNNOVVNVUXREQV-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.72
Rot. Bonds9

About 4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide

4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide (PubChem CID 172880315) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide
PubChem CID172880315
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide
SMILESCc1ccc(S(=O)(=O)NCCCC(CO)NC(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H23N3O4S/c1-15-4-10-19(11-5-15)28(26,27)22-12-2-3-18(14-24)23-20(25)17-8-6-16(13-21)7-9-17/h4-11,18,22,24H,2-3,12,14H2,1H3,(H,23,25)
InChIKeyCNNOVVNVUXREQV-UHFFFAOYSA-N
XLogP1.72
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345
4-(butylsulfamoyl)-N-(4-cyanophenyl)benzamide
CID 109058795
ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate
CID 172880304
N-butyl-4-cyanobenzenesulfonamide
CID 3555489
ethyl 4-[(1R)-1-cyano-4-[(4-methylphenyl)sulfonylamino]butyl]benzoate
CID 162413055
N'-(4-cyanophenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 8500681
N-(3-chloropropyl)-4-cyanobenzenesulfonamide
CID 43133775
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
4-(3-methylbutylsulfamoyl)-N-(4-methylphenyl)benzamide
CID 109061279
2-(4-methylphenoxy)ethyl 2-[(4-cyanophenyl)sulfonylamino]acetate
CID 7679281
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide?
The IUPAC name of 4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide (CID 172880315) is 4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide.
What is the SMILES notation for 4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide?
The canonical SMILES for 4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide is Cc1ccc(S(=O)(=O)NCCCC(CO)NC(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide?
The InChIKey is CNNOVVNVUXREQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-15-4-10-19(11-5-15)28(26,27)22-12-2-3-18(14-24)23-20(25)17-8-6-16(13-21)7-9-17/h4-11,18,22,24H,2-3,12,14H2,1H3,(H,23,25).
What are the key properties of 4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide?
4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide has a molecular weight of 401.49 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[1-hydroxy-5-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzamide is sourced from PubChem (CID 172880315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).