(2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid

C20H21BrN2O5S — CID 119028557

IUPAC(2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C20H21BrN2O5S/c21-16-8-10-17(11-9-16)29(27,28)23-12-4-7-15(13-23)19(24)22-18(20(25)26)14-5-2-1-3-6-14/h1-3,5-6,8-11,15,18H,4,7,12-13H2,(H,22,24)(H,25,26)/t15?,18-/m0/s1
InChIKeyHGUHYFTXAGHTSM-PKHIMPSTSA-N
MW481.37 g/mol
LogP2.79
Rot. Bonds6

About (2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid

(2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid (PubChem CID 119028557) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is (2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid
PubChem CID119028557
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Name(2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid
SMILESO=C(N[C@H](C(=O)O)c1ccccc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C20H21BrN2O5S/c21-16-8-10-17(11-9-16)29(27,28)23-12-4-7-15(13-23)19(24)22-18(20(25)26)14-5-2-1-3-6-14/h1-3,5-6,8-11,15,18H,4,7,12-13H2,(H,22,24)(H,25,26)/t15?,18-/m0/s1
InChIKeyHGUHYFTXAGHTSM-PKHIMPSTSA-N
XLogP2.79
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-N-benzhydrylpiperidine-3-carboxamide
CID 46438239
(3R)-1-(4-bromophenyl)sulfonyl-N-[(2R)-pentan-2-yl]piperidine-3-carboxamide
CID 41302198
(3R)-1-(benzenesulfonyl)-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 39878026
(3S)-N-benzhydryl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078436
1-(benzenesulfonyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 51179844
(3R)-1-(4-bromophenyl)sulfonyl-N-cyclopropylpiperidine-3-carboxamide
CID 41302436
1-(4-bromophenyl)sulfonyl-N-(1-phenylcyclobutyl)piperidine-3-carboxamide
CID 134036653
(3R)-1-(4-bromophenyl)sulfonyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 100800595
1-(4-bromophenyl)sulfonyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 55508170
(3S)-1-(4-bromophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 41302253
(3R)-1-(4-bromophenyl)sulfonyl-N-(2-methylphenyl)piperidine-3-carboxamide
CID 41302252
N-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414462

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid (CID 119028557) is (2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid is O=C(N[C@H](C(=O)O)c1ccccc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is HGUHYFTXAGHTSM-PKHIMPSTSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c21-16-8-10-17(11-9-16)29(27,28)23-12-4-7-15(13-23)19(24)22-18(20(25)26)14-5-2-1-3-6-14/h1-3,5-6,8-11,15,18H,4,7,12-13H2,(H,22,24)(H,25,26)/t15?,18-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid?
(2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 481.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 119028557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).