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

C23H25ClN2O3S2 — CID 10140461

IUPACcis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SCc2ccccc2Cl)cc1
InChIInChI=1S/C23H25ClN2O3S2/c24-22-8-4-2-5-17(22)15-30-19-9-11-20(12-10-19)31(28,29)16-18-6-1-3-7-21(18)23(27)26-14-13-25/h2,4-5,8-12,18,21H,1,3,6-7,14-16H2,(H,26,27)/t18-,21+/m0/s1
InChIKeyFXWQDSKHVVINFT-GHTZIAJQSA-N
MW477.05 g/mol
LogP4.85
Rot. Bonds8

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

cis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 10140461) has the molecular formula C23H25ClN2O3S2 and a molecular weight of 477.05 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID10140461
Molecular FormulaC23H25ClN2O3S2
Molecular Weight477.05 g/mol
Exact Mass476.10
IUPAC Namecis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SCc2ccccc2Cl)cc1
InChIInChI=1S/C23H25ClN2O3S2/c24-22-8-4-2-5-17(22)15-30-19-9-11-20(12-10-19)31(28,29)16-18-6-1-3-7-21(18)23(27)26-14-13-25/h2,4-5,8-12,18,21H,1,3,6-7,14-16H2,(H,26,27)/t18-,21+/m0/s1
InChIKeyFXWQDSKHVVINFT-GHTZIAJQSA-N
XLogP4.85
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.05
LogP ≤ 54.85
H-Bond Donors ≤ 51
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-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 10140461) is cis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SCc2ccccc2Cl)cc1.
What is the InChIKey of cis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is FXWQDSKHVVINFT-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H25ClN2O3S2/c24-22-8-4-2-5-17(22)15-30-19-9-11-20(12-10-19)31(28,29)16-18-6-1-3-7-21(18)23(27)26-14-13-25/h2,4-5,8-12,18,21H,1,3,6-7,14-16H2,(H,26,27)/t18-,21+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
cis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 477.05 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[[4-[(2-chlorophenyl)methylsulfanyl]phenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 10140461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).