cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide

C16H18Cl2N2O3S — CID 87700011

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2N2O3S/c17-14-6-5-12(9-15(14)18)24(22,23)10-11-3-1-2-4-13(11)16(21)20-8-7-19/h5-6,9,11,13H,1-4,8,10H2,(H,20,21)/t11-,13+/m0/s1
InChIKeyXHVVUUGCJSTUOQ-WCQYABFASA-N
MW389.30 g/mol
LogP3.21
Rot. Bonds5

About cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide (PubChem CID 87700011) has the molecular formula C16H18Cl2N2O3S and a molecular weight of 389.30 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide
PubChem CID87700011
Molecular FormulaC16H18Cl2N2O3S
Molecular Weight389.30 g/mol
Exact Mass388.04
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2N2O3S/c17-14-6-5-12(9-15(14)18)24(22,23)10-11-3-1-2-4-13(11)16(21)20-8-7-19/h5-6,9,11,13H,1-4,8,10H2,(H,20,21)/t11-,13+/m0/s1
InChIKeyXHVVUUGCJSTUOQ-WCQYABFASA-N
XLogP3.21
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide (CID 87700011) is cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide?
The InChIKey is XHVVUUGCJSTUOQ-WCQYABFASA-N. The full InChI is InChI=1S/C16H18Cl2N2O3S/c17-14-6-5-12(9-15(14)18)24(22,23)10-11-3-1-2-4-13(11)16(21)20-8-7-19/h5-6,9,11,13H,1-4,8,10H2,(H,20,21)/t11-,13+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide has a molecular weight of 389.30 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[(3,4-dichlorophenyl)sulfonylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87700011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).