1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide

C19H20N4O2S2 — CID 7506824

IUPAC1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(SCc2ccccc2C#N)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H20N4O2S2/c1-2-3-10-23-18-9-8-16(27(21,24)25)11-17(18)22-19(23)26-13-15-7-5-4-6-14(15)12-20/h4-9,11H,2-3,10,13H2,1H3,(H2,21,24,25)
InChIKeyKDCBMHKVDCBKDH-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.65
Rot. Bonds7

About 1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide

1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide (PubChem CID 7506824) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
PubChem CID7506824
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(SCc2ccccc2C#N)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H20N4O2S2/c1-2-3-10-23-18-9-8-16(27(21,24)25)11-17(18)22-19(23)26-13-15-7-5-4-6-14(15)12-20/h4-9,11H,2-3,10,13H2,1H3,(H2,21,24,25)
InChIKeyKDCBMHKVDCBKDH-UHFFFAOYSA-N
XLogP3.65
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
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1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
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(2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
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(2R)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N,N-dimethyl-2-phenylacetamide
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2-[(4-fluorophenyl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798918
1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide (CID 7506824) is 1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide is CCCCn1c(SCc2ccccc2C#N)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
The InChIKey is KDCBMHKVDCBKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-2-3-10-23-18-9-8-16(27(21,24)25)11-17(18)22-19(23)26-13-15-7-5-4-6-14(15)12-20/h4-9,11H,2-3,10,13H2,1H3,(H2,21,24,25).
What are the key properties of 1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide?
1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide has a molecular weight of 400.53 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2-cyanophenyl)methylsulfanyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 7506824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).