cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

C16H17Cl3N2OS — CID 11618082

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H17Cl3N2OS/c17-12-7-14(19)15(8-13(12)18)23-9-10-3-1-2-4-11(10)16(22)21-6-5-20/h7-8,10-11H,1-4,6,9H2,(H,21,22)/t10-,11+/m0/s1
InChIKeyLGZLUTBIOYIXRU-WDEREUQCSA-N
MW391.75 g/mol
LogP5.19
Rot. Bonds5

About cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 11618082) has the molecular formula C16H17Cl3N2OS and a molecular weight of 391.75 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID11618082
Molecular FormulaC16H17Cl3N2OS
Molecular Weight391.75 g/mol
Exact Mass390.01
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H17Cl3N2OS/c17-12-7-14(19)15(8-13(12)18)23-9-10-3-1-2-4-11(10)16(22)21-6-5-20/h7-8,10-11H,1-4,6,9H2,(H,21,22)/t10-,11+/m0/s1
InChIKeyLGZLUTBIOYIXRU-WDEREUQCSA-N
XLogP5.19
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.75
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide (CID 11618082) is cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is LGZLUTBIOYIXRU-WDEREUQCSA-N. The full InChI is InChI=1S/C16H17Cl3N2OS/c17-12-7-14(19)15(8-13(12)18)23-9-10-3-1-2-4-11(10)16(22)21-6-5-20/h7-8,10-11H,1-4,6,9H2,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 391.75 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[(2,4,5-trichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11618082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).