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

C24H27BrN6O2S — CID 11364751

IUPACN-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIInChI=1S/C24H27BrN6O2S/c1-28-17-24(27-19-28)34(32,33)31(15-20-6-4-3-5-7-20)13-12-30(16-23-14-26-18-29(23)2)22-10-8-21(25)9-11-22/h3-11,14,17-19H,12-13,15-16H2,1-2H3
InChIKeyIJCDWDJDJPZXSX-UHFFFAOYSA-N
MW543.49 g/mol
LogP3.81
Rot. Bonds10

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

N-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 11364751) has the molecular formula C24H27BrN6O2S and a molecular weight of 543.49 g/mol. Its IUPAC name is N-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID11364751
Molecular FormulaC24H27BrN6O2S
Molecular Weight543.49 g/mol
Exact Mass542.11
IUPAC NameN-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccc2)c1
InChIInChI=1S/C24H27BrN6O2S/c1-28-17-24(27-19-28)34(32,33)31(15-20-6-4-3-5-7-20)13-12-30(16-23-14-26-18-29(23)2)22-10-8-21(25)9-11-22/h3-11,14,17-19H,12-13,15-16H2,1-2H3
InChIKeyIJCDWDJDJPZXSX-UHFFFAOYSA-N
XLogP3.81
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide (CID 11364751) is N-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(Br)cc2)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is IJCDWDJDJPZXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN6O2S/c1-28-17-24(27-19-28)34(32,33)31(15-20-6-4-3-5-7-20)13-12-30(16-23-14-26-18-29(23)2)22-10-8-21(25)9-11-22/h3-11,14,17-19H,12-13,15-16H2,1-2H3.
What are the key properties of N-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide?
N-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 543.49 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[4-bromo-N-[(3-methylimidazol-4-yl)methyl]anilino]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 11364751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).