[(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate

C22H28N4O5S — CID 66750777

IUPAC[(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate
SMILESCC(=O)Nc1ccc(C[C@@H](N)NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H28N4O5S/c1-16(27)24-18-12-10-17(11-13-18)15-20(23)25-22(28)31-21-9-5-6-14-26(21)32(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
InChIKeyMDMFCWRJLXQRIM-SFTDATJTSA-N
MW460.56 g/mol
LogP2.40
Rot. Bonds7

About [(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate

[(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate (PubChem CID 66750777) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is [(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate
PubChem CID66750777
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name[(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate
SMILESCC(=O)Nc1ccc(C[C@@H](N)NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H28N4O5S/c1-16(27)24-18-12-10-17(11-13-18)15-20(23)25-22(28)31-21-9-5-6-14-26(21)32(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
InChIKeyMDMFCWRJLXQRIM-SFTDATJTSA-N
XLogP2.40
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 66750764
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl] N-[(2S)-3-(4-acetylphenyl)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]carbamate
CID 66750852
N-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926480
N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926481
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylate
CID 7058608
1-(benzenesulfonyl)-N-(4-tert-butylphenyl)piperidine-2-carboxamide
CID 2928504
methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate
CID 8765077
1-(benzenesulfonyl)-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-2-carboxamide
CID 112803511
benzyl 4-[[4-[(2S)-3-ethoxy-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 20686891
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate?
The IUPAC name of [(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate (CID 66750777) is [(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate.
What is the SMILES notation for [(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate?
The canonical SMILES for [(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate is CC(=O)Nc1ccc(C[C@@H](N)NC(=O)O[C@H]2CCCCN2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate?
The InChIKey is MDMFCWRJLXQRIM-SFTDATJTSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-16(27)24-18-12-10-17(11-13-18)15-20(23)25-22(28)31-21-9-5-6-14-26(21)32(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)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate?
[(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate has a molecular weight of 460.56 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzenesulfonyl)piperidin-2-yl] N-[(1S)-2-(4-acetamidophenyl)-1-aminoethyl]carbamate is sourced from PubChem (CID 66750777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).