(2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide

C25H33N3O5S — CID 92722160

IUPAC(2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
SMILESCCOc1ccc(N2C(=O)CN(S(=O)(=O)c3ccccc3)C[C@]2(C)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C25H33N3O5S/c1-5-33-21-13-11-20(12-14-21)28-23(29)17-27(34(31,32)22-9-7-6-8-10-22)18-25(28,4)24(30)26-16-15-19(2)3/h6-14,19H,5,15-18H2,1-4H3,(H,26,30)/t25-/m1/s1
InChIKeyFKOBYEFBCNVGQU-RUZDIDTESA-N
MW487.62 g/mol
LogP3.04
Rot. Bonds9

About (2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide (PubChem CID 92722160) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
PubChem CID92722160
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name(2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
SMILESCCOc1ccc(N2C(=O)CN(S(=O)(=O)c3ccccc3)C[C@]2(C)C(=O)NCCC(C)C)cc1
InChIInChI=1S/C25H33N3O5S/c1-5-33-21-13-11-20(12-14-21)28-23(29)17-27(34(31,32)22-9-7-6-8-10-22)18-25(28,4)24(30)26-16-15-19(2)3/h6-14,19H,5,15-18H2,1-4H3,(H,26,30)/t25-/m1/s1
InChIKeyFKOBYEFBCNVGQU-RUZDIDTESA-N
XLogP3.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 46275734
(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742500
(2R)-1-(4-ethylphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92705853
1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 20909467
(2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742489
(2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742498
(2R)-1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92722187
1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 46275735
(2S)-4-(benzenesulfonyl)-1-cyclohexyl-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742503
(2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92722174
(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
CID 92742555
(2R)-4-(benzenesulfonyl)-N-cycloheptyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705725

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide (CID 92722160) is (2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide is CCOc1ccc(N2C(=O)CN(S(=O)(=O)c3ccccc3)C[C@]2(C)C(=O)NCCC(C)C)cc1.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The InChIKey is FKOBYEFBCNVGQU-RUZDIDTESA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-5-33-21-13-11-20(12-14-21)28-23(29)17-27(34(31,32)22-9-7-6-8-10-22)18-25(28,4)24(30)26-16-15-19(2)3/h6-14,19H,5,15-18H2,1-4H3,(H,26,30)/t25-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92722160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).