1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide

C23H27N3O3S — CID 77466524

IUPAC1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3(N)CCCCC3)cc2)cc1
InChIInChI=1S/C23H27N3O3S/c1-30(28,29)21-11-9-19(10-12-21)18-7-5-17(6-8-18)15-20(16-24)26-22(27)23(25)13-3-2-4-14-23/h5-12,20H,2-4,13-15,25H2,1H3,(H,26,27)
InChIKeyXLPPUIXROORKQO-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.97
Rot. Bonds6

About 1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide

1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 77466524) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide
PubChem CID77466524
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3(N)CCCCC3)cc2)cc1
InChIInChI=1S/C23H27N3O3S/c1-30(28,29)21-11-9-19(10-12-21)18-7-5-17(6-8-18)15-20(16-24)26-22(27)23(25)13-3-2-4-14-23/h5-12,20H,2-4,13-15,25H2,1H3,(H,26,27)
InChIKeyXLPPUIXROORKQO-UHFFFAOYSA-N
XLogP2.97
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide (CID 77466524) is 1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide is CS(=O)(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3(N)CCCCC3)cc2)cc1.
What is the InChIKey of 1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide?
The InChIKey is XLPPUIXROORKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-30(28,29)21-11-9-19(10-12-21)18-7-5-17(6-8-18)15-20(16-24)26-22(27)23(25)13-3-2-4-14-23/h5-12,20H,2-4,13-15,25H2,1H3,(H,26,27).
What are the key properties of 1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide?
1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-[1-cyano-2-[4-(4-methylsulfonylphenyl)phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 77466524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).