(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide

C27H35N3O4S — CID 92705822

IUPAC(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(N2C(=O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C27H35N3O4S/c1-20-10-14-23(15-11-20)30-25(31)18-29(35(33,34)24-16-12-21(2)13-17-24)19-27(30,3)26(32)28-22-8-6-4-5-7-9-22/h10-17,22H,4-9,18-19H2,1-3H3,(H,28,32)/t27-/m0/s1
InChIKeyGVORXOFLMHJADM-MHZLTWQESA-N
MW497.66 g/mol
LogP3.94
Rot. Bonds5

About (2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide

(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 92705822) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is (2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID92705822
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC Name(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
SMILESCc1ccc(N2C(=O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C27H35N3O4S/c1-20-10-14-23(15-11-20)30-25(31)18-29(35(33,34)24-16-12-21(2)13-17-24)19-27(30,3)26(32)28-22-8-6-4-5-7-9-22/h10-17,22H,4-9,18-19H2,1-3H3,(H,28,32)/t27-/m0/s1
InChIKeyGVORXOFLMHJADM-MHZLTWQESA-N
XLogP3.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(benzenesulfonyl)-N-cyclohexyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705741
(2R)-4-(benzenesulfonyl)-N-cycloheptyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705725
(2R)-N-cyclohexyl-1-(3-fluoro-4-methylphenyl)-4-(4-methoxyphenyl)sulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92668157
4-(benzenesulfonyl)-N-cyclooctyl-2-methyl-1-(2-methylphenyl)-6-oxopiperazine-2-carboxamide
CID 20909393
N-cyclooctyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909285
N-cycloheptyl-1-(4-fluorophenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 20909256
N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 46275632
(2S)-4-(benzenesulfonyl)-N-cycloheptyl-1-(2,3-dimethylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705712
(2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722106
(2S)-N-cyclooctyl-1-(3,4-dimethylphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92705620
(2S)-N-cyclopentyl-1-(4-methoxyphenyl)-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92742272
(2R)-N-cyclohexyl-1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92705690

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of (2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide (CID 92705822) is (2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for (2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for (2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide is Cc1ccc(N2C(=O)CN(S(=O)(=O)c3ccc(C)cc3)C[C@@]2(C)C(=O)NC2CCCCCC2)cc1.
What is the InChIKey of (2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is GVORXOFLMHJADM-MHZLTWQESA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-20-10-14-23(15-11-20)30-25(31)18-29(35(33,34)24-16-12-21(2)13-17-24)19-27(30,3)26(32)28-22-8-6-4-5-7-9-22/h10-17,22H,4-9,18-19H2,1-3H3,(H,28,32)/t27-/m0/s1.
What are the key properties of (2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide?
(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 92705822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).