2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide

C22H25N5O2S2 — CID 24584849

IUPAC2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(CSc2nccn2Cc2ccccc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H25N5O2S2/c1-2-3-12-27-20-10-9-18(31(23,28)29)14-19(20)25-21(27)16-30-22-24-11-13-26(22)15-17-7-5-4-6-8-17/h4-11,13-14H,2-3,12,15-16H2,1H3,(H2,23,28,29)
InChIKeyFCQQTBHBJVFGRM-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.02
Rot. Bonds9

About 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide

2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide (PubChem CID 24584849) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide
PubChem CID24584849
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(CSc2nccn2Cc2ccccc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H25N5O2S2/c1-2-3-12-27-20-10-9-18(31(23,28)29)14-19(20)25-21(27)16-30-22-24-11-13-26(22)15-17-7-5-4-6-8-17/h4-11,13-14H,2-3,12,15-16H2,1H3,(H2,23,28,29)
InChIKeyFCQQTBHBJVFGRM-UHFFFAOYSA-N
XLogP4.02
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide (CID 24584849) is 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide is CCCCn1c(CSc2nccn2Cc2ccccc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide?
The InChIKey is FCQQTBHBJVFGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-2-3-12-27-20-10-9-18(31(23,28)29)14-19(20)25-21(27)16-30-22-24-11-13-26(22)15-17-7-5-4-6-8-17/h4-11,13-14H,2-3,12,15-16H2,1H3,(H2,23,28,29).
What are the key properties of 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide?
2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide has a molecular weight of 455.61 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylimidazol-2-yl)sulfanylmethyl]-1-butylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 24584849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).