2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid

C17H23N3O6S — CID 119220408

IUPAC2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid
SMILESCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)C1
InChIInChI=1S/C17H23N3O6S/c1-2-27(25,26)20-9-3-4-13(11-20)17(24)19-14-7-5-12(6-8-14)16(23)18-10-15(21)22/h5-8,13H,2-4,9-11H2,1H3,(H,18,23)(H,19,24)(H,21,22)
InChIKeyFYLOYZMHKPPALK-UHFFFAOYSA-N
MW397.45 g/mol
LogP0.50
Rot. Bonds7

About 2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid

2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid (PubChem CID 119220408) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid
PubChem CID119220408
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid
SMILESCCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)C1
InChIInChI=1S/C17H23N3O6S/c1-2-27(25,26)20-9-3-4-13(11-20)17(24)19-14-7-5-12(6-8-14)16(23)18-10-15(21)22/h5-8,13H,2-4,9-11H2,1H3,(H,18,23)(H,19,24)(H,21,22)
InChIKeyFYLOYZMHKPPALK-UHFFFAOYSA-N
XLogP0.50
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(4-carbamoylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447175
(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 41447084
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
1-ethylsulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 17018131
2-[[4-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]benzoyl]amino]acetic acid
CID 119220485
(3R)-1-ethylsulfonyl-N-naphthalen-2-ylpiperidine-3-carboxamide
CID 95194931
1-ethylsulfonyl-N-(4-prop-2-enoxyphenyl)piperidine-3-carboxamide
CID 50945076
(3S)-N-(3,4-dimethoxyphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447145
(3S)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447046
(3R)-1-ethylsulfonyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 41447048
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
(3S)-N-(3-chloro-4-fluorophenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447116

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid (CID 119220408) is 2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid is CCS(=O)(=O)N1CCCC(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)C1.
What is the InChIKey of 2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid?
The InChIKey is FYLOYZMHKPPALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-2-27(25,26)20-9-3-4-13(11-20)17(24)19-14-7-5-12(6-8-14)16(23)18-10-15(21)22/h5-8,13H,2-4,9-11H2,1H3,(H,18,23)(H,19,24)(H,21,22).
What are the key properties of 2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid?
2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid has a molecular weight of 397.45 g/mol, XLogP of 0.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 119220408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).