(2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide

C25H33N3O5S — CID 92742498

IUPAC(2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
SMILESCOc1ccc(C)cc1N1C(=O)CN(S(=O)(=O)c2ccccc2)C[C@@]1(C)C(=O)NCCC(C)C
InChIInChI=1S/C25H33N3O5S/c1-18(2)13-14-26-24(30)25(4)17-27(34(31,32)20-9-7-6-8-10-20)16-23(29)28(25)21-15-19(3)11-12-22(21)33-5/h6-12,15,18H,13-14,16-17H2,1-5H3,(H,26,30)/t25-/m0/s1
InChIKeyRTIAZFVXEZORDE-VWLOTQADSA-N
MW487.62 g/mol
LogP2.96
Rot. Bonds8

About (2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide

(2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide (PubChem CID 92742498) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
PubChem CID92742498
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name(2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
SMILESCOc1ccc(C)cc1N1C(=O)CN(S(=O)(=O)c2ccccc2)C[C@@]1(C)C(=O)NCCC(C)C
InChIInChI=1S/C25H33N3O5S/c1-18(2)13-14-26-24(30)25(4)17-27(34(31,32)20-9-7-6-8-10-20)16-23(29)28(25)21-15-19(3)11-12-22(21)33-5/h6-12,15,18H,13-14,16-17H2,1-5H3,(H,26,30)/t25-/m0/s1
InChIKeyRTIAZFVXEZORDE-VWLOTQADSA-N
XLogP2.96
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742500
(2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742489
1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 46275734
(2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92722160
(2R)-4-(benzenesulfonyl)-N-benzyl-1-(2-methoxyphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92742527
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
(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-[(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
(2S)-4-(benzenesulfonyl)-1-cyclohexyl-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742503

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide (CID 92742498) is (2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide is COc1ccc(C)cc1N1C(=O)CN(S(=O)(=O)c2ccccc2)C[C@@]1(C)C(=O)NCCC(C)C.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The InChIKey is RTIAZFVXEZORDE-VWLOTQADSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-18(2)13-14-26-24(30)25(4)17-27(34(31,32)20-9-7-6-8-10-20)16-23(29)28(25)21-15-19(3)11-12-22(21)33-5/h6-12,15,18H,13-14,16-17H2,1-5H3,(H,26,30)/t25-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide has a molecular weight of 487.62 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92742498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).