(2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide

C22H28N4O4S — CID 66750764

IUPAC(2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide
SMILESCC(=O)Nc1ccc(C[C@@H](N)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H28N4O4S/c1-16(27)24-18-12-10-17(11-13-18)15-21(23)25-22(28)20-9-5-6-14-26(20)31(29,30)19-7-3-2-4-8-19/h2-4,7-8,10-13,20-21H,5-6,9,14-15,23H2,1H3,(H,24,27)(H,25,28)/t20-,21-/m0/s1
InChIKeyOWIHEBCULWXJJT-SFTDATJTSA-N
MW444.56 g/mol
LogP1.83
Rot. Bonds7

About (2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide

(2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide (PubChem CID 66750764) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide
PubChem CID66750764
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name(2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide
SMILESCC(=O)Nc1ccc(C[C@@H](N)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H28N4O4S/c1-16(27)24-18-12-10-17(11-13-18)15-21(23)25-22(28)20-9-5-6-14-26(20)31(29,30)19-7-3-2-4-8-19/h2-4,7-8,10-13,20-21H,5-6,9,14-15,23H2,1H3,(H,24,27)(H,25,28)/t20-,21-/m0/s1
InChIKeyOWIHEBCULWXJJT-SFTDATJTSA-N
XLogP1.83
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate
CID 66750777
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
1-(benzenesulfonyl)-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-2-carboxamide
CID 112803511
1-(benzenesulfonyl)-N-(4-tert-butylphenyl)piperidine-2-carboxamide
CID 2928504
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
1-(benzenesulfonyl)-N-(1-phenylethyl)piperidine-2-carboxamide
CID 17414721
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylate
CID 7058608
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(diaminomethylideneamino)propanoylamino]phenyl]propanoic acid
CID 135377137
methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate
CID 8765077
(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 59428659

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide (CID 66750764) is (2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide is CC(=O)Nc1ccc(C[C@@H](N)NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide?
The InChIKey is OWIHEBCULWXJJT-SFTDATJTSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-16(27)24-18-12-10-17(11-13-18)15-21(23)25-22(28)20-9-5-6-14-26(20)31(29,30)19-7-3-2-4-8-19/h2-4,7-8,10-13,20-21H,5-6,9,14-15,23H2,1H3,(H,24,27)(H,25,28)/t20-,21-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide?
(2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide is sourced from PubChem (CID 66750764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).