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

C24H30FN3O4S — CID 46275735

IUPAC1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(=O)N(c3cccc(F)c3)C(C)(C(=O)NCCC(C)C)C2)cc1
InChIInChI=1S/C24H30FN3O4S/c1-17(2)12-13-26-23(30)24(4)16-27(33(31,32)21-10-8-18(3)9-11-21)15-22(29)28(24)20-7-5-6-19(25)14-20/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,26,30)
InChIKeyAVUBXDJJQSVZSD-UHFFFAOYSA-N
MW475.59 g/mol
LogP3.09
Rot. Bonds7

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

1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 46275735) has the molecular formula C24H30FN3O4S and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID46275735
Molecular FormulaC24H30FN3O4S
Molecular Weight475.59 g/mol
Exact Mass475.19
IUPAC Name1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(=O)N(c3cccc(F)c3)C(C)(C(=O)NCCC(C)C)C2)cc1
InChIInChI=1S/C24H30FN3O4S/c1-17(2)12-13-26-23(30)24(4)16-27(33(31,32)21-10-8-18(3)9-11-21)15-22(29)28(24)20-7-5-6-19(25)14-20/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,26,30)
InChIKeyAVUBXDJJQSVZSD-UHFFFAOYSA-N
XLogP3.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92722187
(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
1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 46275734
(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)-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
(2S)-4-(benzenesulfonyl)-1-(2-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
CID 92742500
(2R)-4-(benzenesulfonyl)-2-methyl-1-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxopiperazine-2-carboxamide
CID 92742555
(2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92689339
(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92705822

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide (CID 46275735) is 1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(=O)N(c3cccc(F)c3)C(C)(C(=O)NCCC(C)C)C2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is AVUBXDJJQSVZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O4S/c1-17(2)12-13-26-23(30)24(4)16-27(33(31,32)21-10-8-18(3)9-11-21)15-22(29)28(24)20-7-5-6-19(25)14-20/h5-11,14,17H,12-13,15-16H2,1-4H3,(H,26,30).
What are the key properties of 1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46275735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).