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

C23H27F2N3O4S — CID 92742489

IUPAC(2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
SMILESCC(C)CCNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccccc2)CC(=O)N1c1ccc(F)cc1F
InChIInChI=1S/C23H27F2N3O4S/c1-16(2)11-12-26-22(30)23(3)15-27(33(31,32)18-7-5-4-6-8-18)14-21(29)28(23)20-10-9-17(24)13-19(20)25/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,26,30)/t23-/m0/s1
InChIKeyHMIPOTQXHASZGJ-QHCPKHFHSA-N
MW479.55 g/mol
LogP2.92
Rot. Bonds7

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

(2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide (PubChem CID 92742489) has the molecular formula C23H27F2N3O4S and a molecular weight of 479.55 g/mol. Its IUPAC name is (2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
PubChem CID92742489
Molecular FormulaC23H27F2N3O4S
Molecular Weight479.55 g/mol
Exact Mass479.17
IUPAC Name(2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide
SMILESCC(C)CCNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccccc2)CC(=O)N1c1ccc(F)cc1F
InChIInChI=1S/C23H27F2N3O4S/c1-16(2)11-12-26-22(30)23(3)15-27(33(31,32)18-7-5-4-6-8-18)14-21(29)28(23)20-10-9-17(24)13-19(20)25/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,26,30)/t23-/m0/s1
InChIKeyHMIPOTQXHASZGJ-QHCPKHFHSA-N
XLogP2.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[(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)-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-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
4-(benzenesulfonyl)-N-cyclopentyl-1-(4-fluoro-2-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 20909426
1-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 46275734
2-tert-butyl-5-(2,4-difluorophenyl)-6-methyl-N-(3-methylbutyl)-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 50757078

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide (CID 92742489) is (2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide is CC(C)CCNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccccc2)CC(=O)N1c1ccc(F)cc1F.
What is the InChIKey of (2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
The InChIKey is HMIPOTQXHASZGJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27F2N3O4S/c1-16(2)11-12-26-22(30)23(3)15-27(33(31,32)18-7-5-4-6-8-18)14-21(29)28(23)20-10-9-17(24)13-19(20)25/h4-10,13,16H,11-12,14-15H2,1-3H3,(H,26,30)/t23-/m0/s1.
What are the key properties of (2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide?
(2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide has a molecular weight of 479.55 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(benzenesulfonyl)-1-(2,4-difluorophenyl)-2-methyl-N-(3-methylbutyl)-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92742489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).