N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide

C23H30N4O6S2 — CID 129124962

IUPACN-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C23H30N4O6S2/c1-34(30,31)20-9-7-18(8-10-20)17-3-5-19(6-4-17)22(28)25-21(11-12-24)23(29)26-13-15-27(16-14-26)35(2,32)33/h3-10,21H,11-16,24H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyKTPLHGPXQFGPOP-NRFANRHFSA-N
MW522.65 g/mol
LogP0.31
Rot. Bonds8

About N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide

N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide (PubChem CID 129124962) has the molecular formula C23H30N4O6S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
PubChem CID129124962
Molecular FormulaC23H30N4O6S2
Molecular Weight522.65 g/mol
Exact Mass522.16
IUPAC NameN-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C23H30N4O6S2/c1-34(30,31)20-9-7-18(8-10-20)17-3-5-19(6-4-17)22(28)25-21(11-12-24)23(29)26-13-15-27(16-14-26)35(2,32)33/h3-10,21H,11-16,24H2,1-2H3,(H,25,28)/t21-/m0/s1
InChIKeyKTPLHGPXQFGPOP-NRFANRHFSA-N
XLogP0.31
TPSA146.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 122460419
4-fluoro-N-[5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123723921
(2R)-3-(2-aminoethylsulfanyl)-1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-phenylphenyl)ethenylamino]propan-1-one
CID 129125098
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 122488468
N-[(2S)-4-[[(1S,2R)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-formylphenyl)benzamide
CID 170150424
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide
CID 161167727
N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125107
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159046194
(2R)-4-hydroxy-2-[(4-methylsulfonylbenzoyl)amino]butanoic acid
CID 107822947
3,4-dichloro-N-[(2S)-4-(3-methoxyoxiran-2-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 138566963
4-tert-butyl-N-[3-methyl-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
CID 55437877
3,4-dichloro-N-[(2S)-7-[(1R,2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159527879

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide?
The IUPAC name of N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide (CID 129124962) is N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide.
What is the SMILES notation for N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide?
The canonical SMILES for N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide is CS(=O)(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCN)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)cc1.
What is the InChIKey of N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide?
The InChIKey is KTPLHGPXQFGPOP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30N4O6S2/c1-34(30,31)20-9-7-18(8-10-20)17-3-5-19(6-4-17)22(28)25-21(11-12-24)23(29)26-13-15-27(16-14-26)35(2,32)33/h3-10,21H,11-16,24H2,1-2H3,(H,25,28)/t21-/m0/s1.
What are the key properties of N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide?
N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide has a molecular weight of 522.65 g/mol, XLogP of 0.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 129124962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).