2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide

C14H22N4O3S — CID 166243563

IUPAC2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide
SMILESCCC(CC)(CNc1nc2ccc(S(N)(=O)=O)cc2[nH]1)OC
InChIInChI=1S/C14H22N4O3S/c1-4-14(5-2,21-3)9-16-13-17-11-7-6-10(22(15,19)20)8-12(11)18-13/h6-8H,4-5,9H2,1-3H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyXDJCKUMFWHUKOT-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.83
Rot. Bonds7

About 2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide

2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide (PubChem CID 166243563) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide
PubChem CID166243563
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide
SMILESCCC(CC)(CNc1nc2ccc(S(N)(=O)=O)cc2[nH]1)OC
InChIInChI=1S/C14H22N4O3S/c1-4-14(5-2,21-3)9-16-13-17-11-7-6-10(22(15,19)20)8-12(11)18-13/h6-8H,4-5,9H2,1-3H3,(H2,15,19,20)(H2,16,17,18)
InChIKeyXDJCKUMFWHUKOT-UHFFFAOYSA-N
XLogP1.83
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide (CID 166243563) is 2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide is CCC(CC)(CNc1nc2ccc(S(N)(=O)=O)cc2[nH]1)OC.
What is the InChIKey of 2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide?
The InChIKey is XDJCKUMFWHUKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-4-14(5-2,21-3)9-16-13-17-11-7-6-10(22(15,19)20)8-12(11)18-13/h6-8H,4-5,9H2,1-3H3,(H2,15,19,20)(H2,16,17,18).
What are the key properties of 2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide?
2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide has a molecular weight of 326.42 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-2-methoxybutyl)amino]-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 166243563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).