1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid

C24H33N3O4S2 — CID 122436091

IUPAC1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(N[C@H](CCN2CCC(C(=O)O)CC2)CSc2ccccc2)c(C)c1
InChIInChI=1S/C24H33N3O4S2/c1-18-16-22(33(30,31)25-2)8-9-23(18)26-20(17-32-21-6-4-3-5-7-21)12-15-27-13-10-19(11-14-27)24(28)29/h3-9,16,19-20,25-26H,10-15,17H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyWNXMUQFDWNBFHZ-HXUWFJFHSA-N
MW491.68 g/mol
LogP3.66
Rot. Bonds11

About 1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid

1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid (PubChem CID 122436091) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is 1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
PubChem CID122436091
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC Name1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
SMILESCNS(=O)(=O)c1ccc(N[C@H](CCN2CCC(C(=O)O)CC2)CSc2ccccc2)c(C)c1
InChIInChI=1S/C24H33N3O4S2/c1-18-16-22(33(30,31)25-2)8-9-23(18)26-20(17-32-21-6-4-3-5-7-21)12-15-27-13-10-19(11-14-27)24(28)29/h3-9,16,19-20,25-26H,10-15,17H2,1-2H3,(H,28,29)/t20-/m1/s1
InChIKeyWNXMUQFDWNBFHZ-HXUWFJFHSA-N
XLogP3.66
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-[[(2R)-1-phenylsulfanyl-4-(4-propan-2-yloxypiperidin-1-yl)butan-2-yl]amino]benzenesulfonamide
CID 167702336
4-[3-chloro-5-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethyl-5-phenylpyrrole-3-carboxylic acid
CID 88850633
N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690509
4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155229471
N-pentyl-1-[4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]piperidine-4-carboxamide
CID 166823184
carbon dioxide;N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethylpyrrol-3-yl]-4,5-difluorophenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
CID 157051459
carbon dioxide;N-[4-[4-[4-fluoro-3-[2-(4-fluorophenyl)-1,5-dimethylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylbenzenesulfonamide
CID 161425817
4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-methoxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide
CID 167614136
5-(3-chloro-4-fluorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1,2-dimethylpyrrole-3-carboxylic acid
CID 88850643
4-[4-[[8-(3-methyl-1-bicyclo[1.1.1]pentanyl)spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-(4-methylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 158479016
4-[4-[[4,4-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4,4-dimethylpiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide
CID 167712029
4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 131975499

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid (CID 122436091) is 1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid is CNS(=O)(=O)c1ccc(N[C@H](CCN2CCC(C(=O)O)CC2)CSc2ccccc2)c(C)c1.
What is the InChIKey of 1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?
The InChIKey is WNXMUQFDWNBFHZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-18-16-22(33(30,31)25-2)8-9-23(18)26-20(17-32-21-6-4-3-5-7-21)12-15-27-13-10-19(11-14-27)24(28)29/h3-9,16,19-20,25-26H,10-15,17H2,1-2H3,(H,28,29)/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?
1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid has a molecular weight of 491.68 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[2-methyl-4-(methylsulfamoyl)anilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122436091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).