1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide

C24H31N3O4S — CID 5389631

IUPAC1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O4S/c1-18-8-10-22(11-9-18)32(30,31)27-16-13-21(14-17-27)24(29)26-19(2)23(28)25-15-12-20-6-4-3-5-7-20/h3-11,19,21H,12-17H2,1-2H3,(H,25,28)(H,26,29)/t19-/m0/s1
InChIKeyGEJITZWADJNNOA-IBGZPJMESA-N
MW457.60 g/mol
LogP2.26
Rot. Bonds8

About 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide

1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide (PubChem CID 5389631) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide
PubChem CID5389631
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCCc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O4S/c1-18-8-10-22(11-9-18)32(30,31)27-16-13-21(14-17-27)24(29)26-19(2)23(28)25-15-12-20-6-4-3-5-7-20/h3-11,19,21H,12-17H2,1-2H3,(H,25,28)(H,26,29)/t19-/m0/s1
InChIKeyGEJITZWADJNNOA-IBGZPJMESA-N
XLogP2.26
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide (CID 5389631) is 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCCc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide?
The InChIKey is GEJITZWADJNNOA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-18-8-10-22(11-9-18)32(30,31)27-16-13-21(14-17-27)24(29)26-19(2)23(28)25-15-12-20-6-4-3-5-7-20/h3-11,19,21H,12-17H2,1-2H3,(H,25,28)(H,26,29)/t19-/m0/s1.
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide?
1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 5389631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).