(1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid

C17H19N3O4S — CID 141099013

IUPAC(1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid
SMILESCCn1c(N(CCOc2ccccc2)S(=O)(=O)O)nc2ccccc21
InChIInChI=1S/C17H19N3O4S/c1-2-19-16-11-7-6-10-15(16)18-17(19)20(25(21,22)23)12-13-24-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,21,22,23)
InChIKeyYBQYWKHQEBCRAR-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.74
Rot. Bonds7

About (1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid

(1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid (PubChem CID 141099013) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid.

Molecular Properties

Compound Name(1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid
PubChem CID141099013
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid
SMILESCCn1c(N(CCOc2ccccc2)S(=O)(=O)O)nc2ccccc21
InChIInChI=1S/C17H19N3O4S/c1-2-19-16-11-7-6-10-15(16)18-17(19)20(25(21,22)23)12-13-24-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,21,22,23)
InChIKeyYBQYWKHQEBCRAR-UHFFFAOYSA-N
XLogP2.74
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-phenoxyethyl(sulfo)amino]-1,3-thiazole-4-carboxylic acid
CID 174961413
(1R)-1-[1-(3-phenoxypropyl)benzimidazol-2-yl]propan-1-ol
CID 40699156
bis(1-ethylbenzimidazol-2-yl)methanone
CID 22887473
2-[2-[3-[2-(dimethylamino)ethoxy]phenyl]benzimidazol-1-yl]acetic acid
CID 20984118
N-[[1-(2-phenoxyethyl)benzimidazol-2-yl]methyl]acetamide
CID 17005925
2-(2-methylbenzimidazol-1-yl)-N-(2-phenoxyethyl)acetamide
CID 51190450
1-(2-phenoxyethyl)-2-(phenoxymethyl)benzimidazole
CID 709525
1-ethyl-2-(1-phenoxyethyl)benzimidazole
CID 2984876
[1-(4-phenoxybutyl)benzimidazol-2-yl]methanol
CID 2945062
1-ethyl-3-methylquinoxalin-2-one
CID 139075519
2-[2-[4-[3-(dimethylamino)propoxy]phenyl]benzimidazol-1-yl]acetic acid
CID 22684807
2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid
CID 58694878

Frequently Asked Questions

What is the IUPAC name of (1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid?
The IUPAC name of (1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid (CID 141099013) is (1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid.
What is the SMILES notation for (1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid?
The canonical SMILES for (1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid is CCn1c(N(CCOc2ccccc2)S(=O)(=O)O)nc2ccccc21.
What is the InChIKey of (1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid?
The InChIKey is YBQYWKHQEBCRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-2-19-16-11-7-6-10-15(16)18-17(19)20(25(21,22)23)12-13-24-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,21,22,23).
What are the key properties of (1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid?
(1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid has a molecular weight of 361.42 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid is sourced from PubChem (CID 141099013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).