1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide

C24H30ClN3O4S — CID 20909467

IUPAC1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(=O)N(c3ccc(Cl)cc3)C(C)(C(=O)NCCC(C)C)C2)cc1
InChIInChI=1S/C24H30ClN3O4S/c1-17(2)13-14-26-23(30)24(4)16-27(33(31,32)21-11-5-18(3)6-12-21)15-22(29)28(24)20-9-7-19(25)8-10-20/h5-12,17H,13-16H2,1-4H3,(H,26,30)
InChIKeyOTNMEBHDHMEDFU-UHFFFAOYSA-N
MW492.04 g/mol
LogP3.61
Rot. Bonds7

About 1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide

1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 20909467) has the molecular formula C24H30ClN3O4S and a molecular weight of 492.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID20909467
Molecular FormulaC24H30ClN3O4S
Molecular Weight492.04 g/mol
Exact Mass491.16
IUPAC Name1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(=O)N(c3ccc(Cl)cc3)C(C)(C(=O)NCCC(C)C)C2)cc1
InChIInChI=1S/C24H30ClN3O4S/c1-17(2)13-14-26-23(30)24(4)16-27(33(31,32)21-11-5-18(3)6-12-21)15-22(29)28(24)20-9-7-19(25)8-10-20/h5-12,17H,13-16H2,1-4H3,(H,26,30)
InChIKeyOTNMEBHDHMEDFU-UHFFFAOYSA-N
XLogP3.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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)-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)-1-(4-ethoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92722160
(2S)-4-(benzenesulfonyl)-1-(2-methoxy-5-methylphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742498
(2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742489
(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92705822
(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742500
(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 1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide (CID 20909467) is 1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(=O)N(c3ccc(Cl)cc3)C(C)(C(=O)NCCC(C)C)C2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is OTNMEBHDHMEDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4S/c1-17(2)13-14-26-23(30)24(4)16-27(33(31,32)21-11-5-18(3)6-12-21)15-22(29)28(24)20-9-7-19(25)8-10-20/h5-12,17H,13-16H2,1-4H3,(H,26,30).
What are the key properties of 1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 492.04 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 20909467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).