N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide

C23H26N6O2S — CID 11178452

IUPACN-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCN(Cc2cnc[nH]2)c2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C23H26N6O2S/c1-27-17-23(26-19-27)32(30,31)29(15-20-8-4-2-5-9-20)13-12-28(16-21-14-24-18-25-21)22-10-6-3-7-11-22/h2-11,14,17-19H,12-13,15-16H2,1H3,(H,24,25)
InChIKeyHAQBWQXUWYXESB-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.04
Rot. Bonds10

About N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide

N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 11178452) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID11178452
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC NameN-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)N(CCN(Cc2cnc[nH]2)c2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C23H26N6O2S/c1-27-17-23(26-19-27)32(30,31)29(15-20-8-4-2-5-9-20)13-12-28(16-21-14-24-18-25-21)22-10-6-3-7-11-22/h2-11,14,17-19H,12-13,15-16H2,1H3,(H,24,25)
InChIKeyHAQBWQXUWYXESB-UHFFFAOYSA-N
XLogP3.04
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide (CID 11178452) is N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)N(CCN(Cc2cnc[nH]2)c2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is HAQBWQXUWYXESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-27-17-23(26-19-27)32(30,31)29(15-20-8-4-2-5-9-20)13-12-28(16-21-14-24-18-25-21)22-10-6-3-7-11-22/h2-11,14,17-19H,12-13,15-16H2,1H3,(H,24,25).
What are the key properties of N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide?
N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 450.57 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[N-(1H-imidazol-5-ylmethyl)anilino]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 11178452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).