cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

C20H28FN3O7S4 — CID 87700422

About cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 87700422) has the molecular formula C20H28FN3O7S4 and a molecular weight of 569.72 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
• PubChem CID: 87700422
• Molecular Formula: C20H28FN3O7S4
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.08
• IUPAC Name: cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
• SMILES: CS(=O)(=O)N(CCSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1F)S(C)(=O)=O
• InChI: InChI=1S/C20H28FN3O7S4/c1-33(26,27)24(34(2,28)29)11-12-32-19-8-7-16(13-18(19)21)35(30,31)14-15-5-3-4-6-17(15)20(25)23-10-9-22/h7-8,13,15,17H,3-6,10-12,14H2,1-2H3,(H,23,25)/t15-,17+/m0/s1
• InChIKey: CONKKHJSCQQUOV-DOTOQJQBSA-N
• XLogP: 1.36
• TPSA: 158.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?

The IUPAC name of cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 87700422) is cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is CS(=O)(=O)N(CCSc1ccc(S(=O)(=O)C[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1F)S(C)(=O)=O.

What is the InChIKey of cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?

The InChIKey is CONKKHJSCQQUOV-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H28FN3O7S4/c1-33(26,27)24(34(2,28)29)11-12-32-19-8-7-16(13-18(19)21)35(30,31)14-15-5-3-4-6-17(15)20(25)23-10-9-22/h7-8,13,15,17H,3-6,10-12,14H2,1-2H3,(H,23,25)/t15-,17+/m0/s1.

What are the key properties of cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?

cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 569.72 g/mol, XLogP of 1.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-[[4-[2-[bis(methylsulfonyl)amino]ethylsulfanyl]-3-fluorophenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 87700422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).