2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid

C15H19ClN2O5S — CID 119164224

IUPAC2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClN2O5S/c1-2-24(22,23)18-7-5-10(6-8-18)14(19)17-11-3-4-12(15(20)21)13(16)9-11/h3-4,9-10H,2,5-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyLMDJSKUVXBQLKA-UHFFFAOYSA-N
MW374.85 g/mol
LogP2.04
Rot. Bonds5

About 2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid

2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid (PubChem CID 119164224) has the molecular formula C15H19ClN2O5S and a molecular weight of 374.85 g/mol. Its IUPAC name is 2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid
PubChem CID119164224
Molecular FormulaC15H19ClN2O5S
Molecular Weight374.85 g/mol
Exact Mass374.07
IUPAC Name2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClN2O5S/c1-2-24(22,23)18-7-5-10(6-8-18)14(19)17-11-3-4-12(15(20)21)13(16)9-11/h3-4,9-10H,2,5-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyLMDJSKUVXBQLKA-UHFFFAOYSA-N
XLogP2.04
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027094
ethyl 2-chloro-4-[[1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 28566732
1-benzylsulfonyl-N-[3-chloro-4-(cyclopropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 55805217
1-(benzenesulfonyl)-N-(4-carbamoyl-3-chlorophenyl)piperidine-4-carboxamide
CID 39170705
N-(3-chloro-4-methylphenyl)-1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642585
4-[(1-benzylsulfonylpiperidine-4-carbonyl)amino]-2-methylbenzoic acid
CID 75429385
N-(2-chlorophenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027092
ethyl 2-chloro-4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoate
CID 132661881
1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
N-[4-(2-chlorophenoxy)phenyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 24529866
N-(3,4-dichlorophenyl)-1-[(2-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92642430
N-(4-chloro-2-methylphenyl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 17027098

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid (CID 119164224) is 2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid is CCS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid?
The InChIKey is LMDJSKUVXBQLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O5S/c1-2-24(22,23)18-7-5-10(6-8-18)14(19)17-11-3-4-12(15(20)21)13(16)9-11/h3-4,9-10H,2,5-8H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid?
2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid has a molecular weight of 374.85 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 119164224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).