4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid

C21H24N2O5S — CID 75429385

IUPAC4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1C(=O)O
InChIInChI=1S/C21H24N2O5S/c1-15-13-18(7-8-19(15)21(25)26)22-20(24)17-9-11-23(12-10-17)29(27,28)14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,22,24)(H,25,26)
InChIKeyCQBLOOCBULMQKU-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.87
Rot. Bonds6

About 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid

4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid (PubChem CID 75429385) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
PubChem CID75429385
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1C(=O)O
InChIInChI=1S/C21H24N2O5S/c1-15-13-18(7-8-19(15)21(25)26)22-20(24)17-9-11-23(12-10-17)29(27,28)14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,22,24)(H,25,26)
InChIKeyCQBLOOCBULMQKU-UHFFFAOYSA-N
XLogP2.87
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-bromophenyl)methylsulfonyl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 43908931
1-benzylsulfonyl-N-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 55805217
N-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642585
1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide
CID 55690493
2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid
CID 119164224
ethyl 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-3-methylbenzoate
CID 99953680
ethyl 3-[4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]phenyl]prop-2-enoate
CID 55686083
4-(cyclooctanecarbonylamino)-2-methylbenzoic acid
CID 65019247
N-(3,4-dichlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642430
ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 28566732
N-(4-acetamidophenyl)-1-[(3-bromophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 38013728
1-benzylsulfonyl-N-[2-methyl-1-(2-methylphenyl)propyl]piperidine-4-carboxamide
CID 86939529

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid (CID 75429385) is 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid is Cc1cc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)ccc1C(=O)O.
What is the InChIKey of 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid?
The InChIKey is CQBLOOCBULMQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-13-18(7-8-19(15)21(25)26)22-20(24)17-9-11-23(12-10-17)29(27,28)14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid?
4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid has a molecular weight of 416.50 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 75429385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).