cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

C30H38N4O4S2 — CID 87948052

IUPACcis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SCC(=O)N(Cc2ccccc2)C2CCNCC2)cc1
InChIInChI=1S/C30H38N4O4S2/c31-16-19-33-30(36)28-9-5-4-8-24(28)22-40(37,38)27-12-10-26(11-13-27)39-21-29(35)34(25-14-17-32-18-15-25)20-23-6-2-1-3-7-23/h1-3,6-7,10-13,24-25,28,32H,4-5,8-9,14-15,17-22H2,(H,33,36)/t24-,28+/m0/s1
InChIKeyOLWIVJVOOUXQRM-RBJSKKJNSA-N
MW582.79 g/mol
LogP3.78
Rot. Bonds11

About cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 87948052) has the molecular formula C30H38N4O4S2 and a molecular weight of 582.79 g/mol. Its IUPAC name is cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID87948052
Molecular FormulaC30H38N4O4S2
Molecular Weight582.79 g/mol
Exact Mass582.23
IUPAC Namecis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SCC(=O)N(Cc2ccccc2)C2CCNCC2)cc1
InChIInChI=1S/C30H38N4O4S2/c31-16-19-33-30(36)28-9-5-4-8-24(28)22-40(37,38)27-12-10-26(11-13-27)39-21-29(35)34(25-14-17-32-18-15-25)20-23-6-2-1-3-7-23/h1-3,6-7,10-13,24-25,28,32H,4-5,8-9,14-15,17-22H2,(H,33,36)/t24-,28+/m0/s1
InChIKeyOLWIVJVOOUXQRM-RBJSKKJNSA-N
XLogP3.78
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.79
LogP ≤ 53.78
H-Bond Donors ≤ 52
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-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 87948052) is cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is N#CCNC(=O)[C@@H]1CCCC[C@H]1CS(=O)(=O)c1ccc(SCC(=O)N(Cc2ccccc2)C2CCNCC2)cc1.
What is the InChIKey of cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is OLWIVJVOOUXQRM-RBJSKKJNSA-N. The full InChI is InChI=1S/C30H38N4O4S2/c31-16-19-33-30(36)28-9-5-4-8-24(28)22-40(37,38)27-12-10-26(11-13-27)39-21-29(35)34(25-14-17-32-18-15-25)20-23-6-2-1-3-7-23/h1-3,6-7,10-13,24-25,28,32H,4-5,8-9,14-15,17-22H2,(H,33,36)/t24-,28+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 582.79 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 87948052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).