cis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide

C17H23N3O3S2 — CID 10271208

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)Nc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1
InChIInChI=1S/C17H23N3O3S2/c1-25(22,23)20-14-6-4-7-15(11-14)24-12-13-5-2-3-8-16(13)17(21)19-10-9-18/h4,6-7,11,13,16,20H,2-3,5,8,10,12H2,1H3,(H,19,21)/t13-,16+/m0/s1
InChIKeyFUCZOSQYBGGTJR-XJKSGUPXSA-N
MW381.52 g/mol
LogP2.60
Rot. Bonds7

About cis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide

cis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide (PubChem CID 10271208) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
PubChem CID10271208
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide
SMILESCS(=O)(=O)Nc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1
InChIInChI=1S/C17H23N3O3S2/c1-25(22,23)20-14-6-4-7-15(11-14)24-12-13-5-2-3-8-16(13)17(21)19-10-9-18/h4,6-7,11,13,16,20H,2-3,5,8,10,12H2,1H3,(H,19,21)/t13-,16+/m0/s1
InChIKeyFUCZOSQYBGGTJR-XJKSGUPXSA-N
XLogP2.60
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.60
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)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide (CID 10271208) is cis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide is CS(=O)(=O)Nc1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide?
The InChIKey is FUCZOSQYBGGTJR-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-25(22,23)20-14-6-4-7-15(11-14)24-12-13-5-2-3-8-16(13)17(21)19-10-9-18/h4,6-7,11,13,16,20H,2-3,5,8,10,12H2,1H3,(H,19,21)/t13-,16+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[[3-(methanesulfonamido)phenyl]sulfanylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 10271208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).