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

C25H27N7O2S — CID 11294760

IUPACN-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIInChI=1S/C25H27N7O2S/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/h3-11,15,18-20H,12-13,16-17H2,1-2H3
InChIKeyIDHGAQOVWWBGFK-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.92
Rot. Bonds10

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

N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 11294760) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID11294760
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC NameN-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIInChI=1S/C25H27N7O2S/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/h3-11,15,18-20H,12-13,16-17H2,1-2H3
InChIKeyIDHGAQOVWWBGFK-UHFFFAOYSA-N
XLogP2.92
TPSA100.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide (CID 11294760) is N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is IDHGAQOVWWBGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/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/h3-11,15,18-20H,12-13,16-17H2,1-2H3.
What are the key properties of N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide?
N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 489.61 g/mol, XLogP of 2.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[4-cyano-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 11294760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).