(2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide

C24H30FN3O4S — CID 92722174

IUPAC(2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
SMILESCC(C)CCNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccccc2)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H30FN3O4S/c1-18(2)13-14-26-23(30)24(3)17-27(33(31,32)21-7-5-4-6-8-21)16-22(29)28(24)15-19-9-11-20(25)12-10-19/h4-12,18H,13-17H2,1-3H3,(H,26,30)/t24-/m0/s1
InChIKeyPRUXYGICQILSJR-DEOSSOPVSA-N
MW475.59 g/mol
LogP2.78
Rot. Bonds8

About (2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide

(2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide (PubChem CID 92722174) has the molecular formula C24H30FN3O4S and a molecular weight of 475.59 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
PubChem CID92722174
Molecular FormulaC24H30FN3O4S
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC Name(2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
SMILESCC(C)CCNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccccc2)CC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C24H30FN3O4S/c1-18(2)13-14-26-23(30)24(3)17-27(33(31,32)21-7-5-4-6-8-21)16-22(29)28(24)15-19-9-11-20(25)12-10-19/h4-12,18H,13-17H2,1-3H3,(H,26,30)/t24-/m0/s1
InChIKeyPRUXYGICQILSJR-DEOSSOPVSA-N
XLogP2.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742489
(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742500
(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
CID 92742555
(2S)-4-(benzenesulfonyl)-1-cyclohexyl-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742503
(2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742498
(2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92722160
1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 46275735
(2R)-1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92722187
1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 20909467
(2R)-1-(4-ethylphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92705853
1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 46275734
(2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92722211

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide (CID 92722174) is (2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide is CC(C)CCNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccccc2)CC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The InChIKey is PRUXYGICQILSJR-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H30FN3O4S/c1-18(2)13-14-26-23(30)24(3)17-27(33(31,32)21-7-5-4-6-8-21)16-22(29)28(24)15-19-9-11-20(25)12-10-19/h4-12,18H,13-17H2,1-3H3,(H,26,30)/t24-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).