N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide

C25H33N7O2S — CID 11248965

IUPACN-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1
InChIInChI=1S/C25H33N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h8-11,15,18-20,22H,3-7,12-13,16-17H2,1-2H3
InChIKeyUJRBNGYJDIGSOL-UHFFFAOYSA-N
MW495.65 g/mol
LogP3.30
Rot. Bonds10

About N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide

N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide (PubChem CID 11248965) has the molecular formula C25H33N7O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide
PubChem CID11248965
Molecular FormulaC25H33N7O2S
Molecular Weight495.65 g/mol
Exact Mass495.24
IUPAC NameN-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1
InChIInChI=1S/C25H33N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h8-11,15,18-20,22H,3-7,12-13,16-17H2,1-2H3
InChIKeyUJRBNGYJDIGSOL-UHFFFAOYSA-N
XLogP3.30
TPSA100.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide (CID 11248965) is N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CCCCC2)c1.
What is the InChIKey of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide?
The InChIKey is UJRBNGYJDIGSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2S/c1-29-18-25(28-20-29)35(33,34)32(16-22-6-4-3-5-7-22)13-12-31(17-24-15-27-19-30(24)2)23-10-8-21(14-26)9-11-23/h8-11,15,18-20,22H,3-7,12-13,16-17H2,1-2H3.
What are the key properties of N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide?
N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide has a molecular weight of 495.65 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-N-(cyclohexylmethyl)-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 11248965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).