N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C23H29N3O4S — CID 5389629

IUPACN-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O4S/c1-17-8-10-21(11-9-17)31(29,30)26-14-12-20(13-15-26)23(28)25-18(2)22(27)24-16-19-6-4-3-5-7-19/h3-11,18,20H,12-16H2,1-2H3,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyXIVAIIMMDRPVHD-SFHVURJKSA-N
MW443.57 g/mol
LogP2.22
Rot. Bonds7

About N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 5389629) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID5389629
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29N3O4S/c1-17-8-10-21(11-9-17)31(29,30)26-14-12-20(13-15-26)23(28)25-18(2)22(27)24-16-19-6-4-3-5-7-19/h3-11,18,20H,12-16H2,1-2H3,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyXIVAIIMMDRPVHD-SFHVURJKSA-N
XLogP2.22
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 20968119
(3R)-N-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 97038069
1-(4-methylphenyl)sulfonyl-N-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 46590461
1-(2-amino-3-phenylpropanoyl)-N-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 3816360
N-[(1R)-3-methyl-1-phenylbutyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 25478191
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
N-benzyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003936
1-(4-methylphenyl)sulfonyl-N-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]piperidine-4-carboxamide
CID 3716973
N-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3751035
N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3741566
1-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 1077698
1-naphthalen-2-ylsulfonyl-N-[1-oxo-1-(propylamino)propan-2-yl]piperidine-4-carboxamide
CID 46520815

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 5389629) is N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCc3ccccc3)CC2)cc1.
What is the InChIKey of N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is XIVAIIMMDRPVHD-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-17-8-10-21(11-9-17)31(29,30)26-14-12-20(13-15-26)23(28)25-18(2)22(27)24-16-19-6-4-3-5-7-19/h3-11,18,20H,12-16H2,1-2H3,(H,24,27)(H,25,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 5389629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).