cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

C18H23N3O4S — CID 10110136

IUPACcis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C18H23N3O4S/c1-13(22)21-15-6-8-16(9-7-15)26(24,25)12-14-4-2-3-5-17(14)18(23)20-11-10-19/h6-9,14,17H,2-5,11-12H2,1H3,(H,20,23)(H,21,22)/t14-,17+/m0/s1
InChIKeyGOWYCZRGYJQKNM-WMLDXEAASA-N
MW377.47 g/mol
LogP1.86
Rot. Bonds6

About cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 10110136) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID10110136
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namecis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1
InChIInChI=1S/C18H23N3O4S/c1-13(22)21-15-6-8-16(9-7-15)26(24,25)12-14-4-2-3-5-17(14)18(23)20-11-10-19/h6-9,14,17H,2-5,11-12H2,1H3,(H,20,23)(H,21,22)/t14-,17+/m0/s1
InChIKeyGOWYCZRGYJQKNM-WMLDXEAASA-N
XLogP1.86
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 10110136) is cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is CC(=O)Nc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1.
What is the InChIKey of cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is GOWYCZRGYJQKNM-WMLDXEAASA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-13(22)21-15-6-8-16(9-7-15)26(24,25)12-14-4-2-3-5-17(14)18(23)20-11-10-19/h6-9,14,17H,2-5,11-12H2,1H3,(H,20,23)(H,21,22)/t14-,17+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(4-acetamidophenyl)sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 10110136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).