1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole

C15H13N3O5S — CID 846998

IUPAC1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole
SMILESCCOc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C15H13N3O5S/c1-2-23-12-4-6-13(7-5-12)24(21,22)17-10-16-14-9-11(18(19)20)3-8-15(14)17/h3-10H,2H2,1H3
InChIKeyMOPUGORWMRYEQY-UHFFFAOYSA-N
MW347.35 g/mol
LogP2.58
Rot. Bonds5

About 1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole

1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole (PubChem CID 846998) has the molecular formula C15H13N3O5S and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole
PubChem CID846998
Molecular FormulaC15H13N3O5S
Molecular Weight347.35 g/mol
Exact Mass347.06
IUPAC Name1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole
SMILESCCOc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C15H13N3O5S/c1-2-23-12-4-6-13(7-5-12)24(21,22)17-10-16-14-9-11(18(19)20)3-8-15(14)17/h3-10H,2H2,1H3
InChIKeyMOPUGORWMRYEQY-UHFFFAOYSA-N
XLogP2.58
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56575912
2-[2-[(4-ethoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]-N,N-diethylethanamine;hydrochloride
CID 11953608
1-(4-methylphenyl)sulfonyl-5-nitro-3-[2-(4-nitrophenoxy)ethoxy]indazole
CID 110169564
1-(4-ethoxyphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine
CID 55377896
5-nitro-1-sulfanylbenzimidazole
CID 22323469
(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
1-(4-ethoxy-3-methylphenyl)sulfonylbenzimidazole
CID 2147477
N-(4-ethoxyphenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 99705183
2-(4-ethoxyphenoxy)-5-nitrobenzenesulfonamide
CID 16756875
2-(4-ethoxyphenoxy)-5-nitroaniline
CID 62506652
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
1-(4-ethoxyphenyl)sulfonyl-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 18095194

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole?
The IUPAC name of 1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole (CID 846998) is 1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole.
What is the SMILES notation for 1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole?
The canonical SMILES for 1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole is CCOc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole?
The InChIKey is MOPUGORWMRYEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5S/c1-2-23-12-4-6-13(7-5-12)24(21,22)17-10-16-14-9-11(18(19)20)3-8-15(14)17/h3-10H,2H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole?
1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole has a molecular weight of 347.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)sulfonyl-5-nitrobenzimidazole is sourced from PubChem (CID 846998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).