3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid

C17H22N2O6S — CID 119257713

IUPAC3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid
SMILESCCC(=O)N1CCCCC1C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C17H22N2O6S/c1-3-15(20)19-7-5-4-6-14(19)16(21)18-12-8-11(17(22)23)9-13(10-12)26(2,24)25/h8-10,14H,3-7H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyAALNPYXSVDVAQM-UHFFFAOYSA-N
MW382.44 g/mol
LogP1.52
Rot. Bonds5

About 3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid

3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid (PubChem CID 119257713) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid
PubChem CID119257713
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid
SMILESCCC(=O)N1CCCCC1C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1
InChIInChI=1S/C17H22N2O6S/c1-3-15(20)19-7-5-4-6-14(19)16(21)18-12-8-11(17(22)23)9-13(10-12)26(2,24)25/h8-10,14H,3-7H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyAALNPYXSVDVAQM-UHFFFAOYSA-N
XLogP1.52
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[4-[(1-propanoylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
CID 119254003
3-[4-[(1-propanoylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
CID 119252262
N-(3-methylsulfonylphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47720811
3-[(2-cyclopentylsulfonylacetyl)amino]-5-methylsulfonylbenzoic acid
CID 119257853
3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119257846
3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]-5-methylsulfonylbenzoic acid
CID 119257723
3-[(3-methoxycyclobutanecarbonyl)amino]-5-methylsulfonylbenzoic acid
CID 154744948
3-(4-cyclohexylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257879
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-propanoylpiperidine-2-carboxamide
CID 120566427
N-(3-amino-4-methoxyphenyl)-1-propanoylpiperidine-2-carboxamide;hydrochloride
CID 119418982
4-[2-[(1-propanoylpiperidine-2-carbonyl)amino]ethyl]benzoic acid
CID 119168696

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid (CID 119257713) is 3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid is CCC(=O)N1CCCCC1C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1.
What is the InChIKey of 3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid?
The InChIKey is AALNPYXSVDVAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-3-15(20)19-7-5-4-6-14(19)16(21)18-12-8-11(17(22)23)9-13(10-12)26(2,24)25/h8-10,14H,3-7H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid?
3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid has a molecular weight of 382.44 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-[(1-propanoylpiperidine-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 119257713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).