N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide

C23H35N3O4S — CID 46275632

IUPACN-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCc1ccc(N2C(=O)CN(S(=O)(=O)CC)CC2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C23H35N3O4S/c1-4-18-12-14-20(15-13-18)26-21(27)16-25(31(29,30)5-2)17-23(26,3)22(28)24-19-10-8-6-7-9-11-19/h12-15,19H,4-11,16-17H2,1-3H3,(H,24,28)
InChIKeyCCKXTHVLVJWUNM-UHFFFAOYSA-N
MW449.62 g/mol
LogP2.85
Rot. Bonds6

About N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide

N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide (PubChem CID 46275632) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
PubChem CID46275632
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC NameN-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
SMILESCCc1ccc(N2C(=O)CN(S(=O)(=O)CC)CC2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C23H35N3O4S/c1-4-18-12-14-20(15-13-18)26-21(27)16-25(31(29,30)5-2)17-23(26,3)22(28)24-19-10-8-6-7-9-11-19/h12-15,19H,4-11,16-17H2,1-3H3,(H,24,28)
InChIKeyCCKXTHVLVJWUNM-UHFFFAOYSA-N
XLogP2.85
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-chlorophenyl)-N-cyclohexyl-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92705680
(2R)-N-cyclohexyl-1-(4-fluorophenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92705690
(2S)-N-cyclooctyl-4-ethylsulfonyl-1-(3-fluorophenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 92689339
(2S)-N-cyclohexyl-1-(4-methoxyphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92742423
N-cycloheptyl-4-ethylsulfonyl-1-(3-fluoro-4-methylphenyl)-2-methyl-6-oxopiperazine-2-carboxamide
CID 20886531
1-(4-acetamidophenyl)-N-cyclohexyl-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 11397430
(2S)-N-cycloheptyl-2-methyl-1-(4-methylphenyl)-4-(4-methylphenyl)sulfonyl-6-oxopiperazine-2-carboxamide
CID 92705822
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
(2S)-N-cyclopentyl-1-(3,4-dimethylphenyl)-2-methyl-6-oxo-4-propylsulfonylpiperazine-2-carboxamide
CID 92742415
(2R)-1-(4-acetamidophenyl)-N-cycloheptyl-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 92722106
(2R)-N-cyclopentyl-1-(2,3-dimethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide
CID 92705670

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide (CID 46275632) is N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide is CCc1ccc(N2C(=O)CN(S(=O)(=O)CC)CC2(C)C(=O)NC2CCCCCC2)cc1.
What is the InChIKey of N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide?
The InChIKey is CCKXTHVLVJWUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-4-18-12-14-20(15-13-18)26-21(27)16-25(31(29,30)5-2)17-23(26,3)22(28)24-19-10-8-6-7-9-11-19/h12-15,19H,4-11,16-17H2,1-3H3,(H,24,28).
What are the key properties of N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide?
N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-(4-ethylphenyl)-4-ethylsulfonyl-2-methyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 46275632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).