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

C25H33N3O4S — CID 92742555

IUPAC(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@]2(C)CN(S(=O)(=O)c3ccccc3)CC(=O)N2CCC(C)C)cc1
InChIInChI=1S/C25H33N3O4S/c1-19(2)14-15-28-23(29)17-27(33(31,32)22-8-6-5-7-9-22)18-25(28,4)24(30)26-16-21-12-10-20(3)11-13-21/h5-13,19H,14-18H2,1-4H3,(H,26,30)/t25-/m1/s1
InChIKeyHIALTIYRLJQDME-RUZDIDTESA-N
MW471.62 g/mol
LogP2.95
Rot. Bonds8

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

(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide (PubChem CID 92742555) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
PubChem CID92742555
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@]2(C)CN(S(=O)(=O)c3ccccc3)CC(=O)N2CCC(C)C)cc1
InChIInChI=1S/C25H33N3O4S/c1-19(2)14-15-28-23(29)17-27(33(31,32)22-8-6-5-7-9-22)18-25(28,4)24(30)26-16-21-12-10-20(3)11-13-21/h5-13,19H,14-18H2,1-4H3,(H,26,30)/t25-/m1/s1
InChIKeyHIALTIYRLJQDME-RUZDIDTESA-N
XLogP2.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-benzyl-2-methyl-1-[(5-methylfuran-2-yl)methyl]-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92722211
(2S)-N-benzyl-1-(furan-2-ylmethyl)-2-methyl-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92722196
(2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92722174
(2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742498
(2R)-4-(benzenesulfonyl)-N-benzyl-1-(2-methoxyphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92742527
N-benzyl-2-methyl-1-(4-methylphenyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909510
1-[2-(4-chlorophenyl)ethyl]-2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275904
(2R)-1-(4-ethylphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92705853
2-methyl-N-[(4-methylphenyl)methyl]-4-methylsulfonyl-6-oxo-1-(2-thiophen-2-ylethyl)piperazine-2-carboxamide
CID 46275938
N-benzyl-3-methyl-4-(3-methylbutyl)-5-oxothiomorpholine-3-carboxamide
CID 53383069
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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide (CID 92742555) is (2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide is Cc1ccc(CNC(=O)[C@@]2(C)CN(S(=O)(=O)c3ccccc3)CC(=O)N2CCC(C)C)cc1.
What is the InChIKey of (2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide?
The InChIKey is HIALTIYRLJQDME-RUZDIDTESA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-19(2)14-15-28-23(29)17-27(33(31,32)22-8-6-5-7-9-22)18-25(28,4)24(30)26-16-21-12-10-20(3)11-13-21/h5-13,19H,14-18H2,1-4H3,(H,26,30)/t25-/m1/s1.
What are the key properties of (2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide?
(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92742555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).