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

C21H30N4O3S — CID 87700231

IUPACcis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
SMILESCN1CCN(c2ccc(S(=O)(=O)C[C@@H]3CCCC[C@H]3C(=O)NCC#N)cc2)CC1
InChIInChI=1S/C21H30N4O3S/c1-24-12-14-25(15-13-24)18-6-8-19(9-7-18)29(27,28)16-17-4-2-3-5-20(17)21(26)23-11-10-22/h6-9,17,20H,2-5,11-16H2,1H3,(H,23,26)/t17-,20+/m0/s1
InChIKeyUFFRFIPFZJYODF-FXAWDEMLSA-N
MW418.56 g/mol
LogP1.66
Rot. Bonds6

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

cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide (PubChem CID 87700231) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
PubChem CID87700231
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Namecis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide
SMILESCN1CCN(c2ccc(S(=O)(=O)C[C@@H]3CCCC[C@H]3C(=O)NCC#N)cc2)CC1
InChIInChI=1S/C21H30N4O3S/c1-24-12-14-25(15-13-24)18-6-8-19(9-7-18)29(27,28)16-17-4-2-3-5-20(17)21(26)23-11-10-22/h6-9,17,20H,2-5,11-16H2,1H3,(H,23,26)/t17-,20+/m0/s1
InChIKeyUFFRFIPFZJYODF-FXAWDEMLSA-N
XLogP1.66
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide (CID 87700231) is cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide is CN1CCN(c2ccc(S(=O)(=O)C[C@@H]3CCCC[C@H]3C(=O)NCC#N)cc2)CC1.
What is the InChIKey of cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide?
The InChIKey is UFFRFIPFZJYODF-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-24-12-14-25(15-13-24)18-6-8-19(9-7-18)29(27,28)16-17-4-2-3-5-20(17)21(26)23-11-10-22/h6-9,17,20H,2-5,11-16H2,1H3,(H,23,26)/t17-,20+/m0/s1.
What are the key properties of cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide?
cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-(cyanomethyl)-2-[[4-(4-methylpiperazin-1-yl)phenyl]sulfonylmethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87700231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).