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

C18H25N3O5S3 — CID 87700510

IUPACcis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESCS(=O)(=O)N(c1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1)S(C)(=O)=O
InChIInChI=1S/C18H25N3O5S3/c1-28(23,24)21(29(2,25)26)15-7-5-8-16(12-15)27-13-14-6-3-4-9-17(14)18(22)20-11-10-19/h5,7-8,12,14,17H,3-4,6,9,11,13H2,1-2H3,(H,20,22)/t14-,17+/m0/s1
InChIKeyMWCOGYISWOGMHX-WMLDXEAASA-N
MW459.62 g/mol
LogP1.95
Rot. Bonds8

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

cis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 87700510) has the molecular formula C18H25N3O5S3 and a molecular weight of 459.62 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID87700510
Molecular FormulaC18H25N3O5S3
Molecular Weight459.62 g/mol
Exact Mass459.10
IUPAC Namecis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESCS(=O)(=O)N(c1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1)S(C)(=O)=O
InChIInChI=1S/C18H25N3O5S3/c1-28(23,24)21(29(2,25)26)15-7-5-8-16(12-15)27-13-14-6-3-4-9-17(14)18(22)20-11-10-19/h5,7-8,12,14,17H,3-4,6,9,11,13H2,1-2H3,(H,20,22)/t14-,17+/m0/s1
InChIKeyMWCOGYISWOGMHX-WMLDXEAASA-N
XLogP1.95
TPSA124.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 87700510) is cis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is CS(=O)(=O)N(c1cccc(SC[C@@H]2CCCC[C@H]2C(=O)NCC#N)c1)S(C)(=O)=O.
What is the InChIKey of cis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is MWCOGYISWOGMHX-WMLDXEAASA-N. The full InChI is InChI=1S/C18H25N3O5S3/c1-28(23,24)21(29(2,25)26)15-7-5-8-16(12-15)27-13-14-6-3-4-9-17(14)18(22)20-11-10-19/h5,7-8,12,14,17H,3-4,6,9,11,13H2,1-2H3,(H,20,22)/t14-,17+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
cis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 459.62 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[[3-[bis(methylsulfonyl)amino]phenyl]sulfanylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 87700510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).