(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide

C24H31N3O5S — CID 92742500

IUPAC(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
SMILESCOc1ccccc1N1C(=O)CN(S(=O)(=O)c2ccccc2)C[C@@]1(C)C(=O)NCCC(C)C
InChIInChI=1S/C24H31N3O5S/c1-18(2)14-15-25-23(29)24(3)17-26(33(30,31)19-10-6-5-7-11-19)16-22(28)27(24)20-12-8-9-13-21(20)32-4/h5-13,18H,14-17H2,1-4H3,(H,25,29)/t24-/m0/s1
InChIKeyNPVCDZHGTZRKCQ-DEOSSOPVSA-N
MW473.60 g/mol
LogP2.65
Rot. Bonds8

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

(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide (PubChem CID 92742500) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
PubChem CID92742500
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
SMILESCOc1ccccc1N1C(=O)CN(S(=O)(=O)c2ccccc2)C[C@@]1(C)C(=O)NCCC(C)C
InChIInChI=1S/C24H31N3O5S/c1-18(2)14-15-25-23(29)24(3)17-26(33(30,31)19-10-6-5-7-11-19)16-22(28)27(24)20-12-8-9-13-21(20)32-4/h5-13,18H,14-17H2,1-4H3,(H,25,29)/t24-/m0/s1
InChIKeyNPVCDZHGTZRKCQ-DEOSSOPVSA-N
XLogP2.65
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742489
(2R)-4-(benzenesulfonyl)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92722160
(2S)-4-(benzenesulfonyl)-1-[(4-fluorophenyl)methyl]-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92722174
1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 46275734
(2S)-4-(benzenesulfonyl)-1-cyclohexyl-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742503
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
(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
CID 92742555

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide (CID 92742500) is (2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide is COc1ccccc1N1C(=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-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The InChIKey is NPVCDZHGTZRKCQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-18(2)14-15-25-23(29)24(3)17-26(33(30,31)19-10-6-5-7-11-19)16-22(28)27(24)20-12-8-9-13-21(20)32-4/h5-13,18H,14-17H2,1-4H3,(H,25,29)/t24-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 2.65, 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-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92742500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).