2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid

C15H20N2O5S — CID 154750724

IUPAC2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)Nc2cccc(CC(=O)O)c2)C1
InChIInChI=1S/C15H20N2O5S/c1-23(21,22)17-7-3-5-12(10-17)15(20)16-13-6-2-4-11(8-13)9-14(18)19/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyCAIXDZIYBZUEIQ-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.92
Rot. Bonds5

About 2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid

2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid (PubChem CID 154750724) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid
PubChem CID154750724
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid
SMILESCS(=O)(=O)N1CCCC(C(=O)Nc2cccc(CC(=O)O)c2)C1
InChIInChI=1S/C15H20N2O5S/c1-23(21,22)17-7-3-5-12(10-17)15(20)16-13-6-2-4-11(8-13)9-14(18)19/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyCAIXDZIYBZUEIQ-UHFFFAOYSA-N
XLogP0.92
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258343
(3S)-N-(3-methylsulfanylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258371
N-[3-(dimethylcarbamoyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 55556995
(3R)-1-methylsulfonyl-N-(3-propan-2-yloxyphenyl)piperidine-3-carboxamide
CID 95119279
(3R)-1-methylsulfonyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
CID 33173212
2-[3-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]phenyl]acetic acid
CID 119351787
N-[3-(2-amino-2-oxoethoxy)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 43054004
N-[3-[(4-fluorophenyl)methoxy]phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 43061762
(3R)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447048
(3S)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447046
2-[3-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid
CID 119351880
(3S)-1-benzylsulfonyl-N-(3-bromophenyl)piperidine-3-carboxamide
CID 92641267

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid (CID 154750724) is 2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid is CS(=O)(=O)N1CCCC(C(=O)Nc2cccc(CC(=O)O)c2)C1.
What is the InChIKey of 2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid?
The InChIKey is CAIXDZIYBZUEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-23(21,22)17-7-3-5-12(10-17)15(20)16-13-6-2-4-11(8-13)9-14(18)19/h2,4,6,8,12H,3,5,7,9-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid?
2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid has a molecular weight of 340.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-methylsulfonylpiperidine-3-carbonyl)amino]phenyl]acetic acid is sourced from PubChem (CID 154750724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).