1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine

C13H10N4O4S — CID 3025945

IUPAC1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine
SMILESNc1nc2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N4O4S/c14-13-15-11-3-1-2-4-12(11)16(13)22(20,21)10-7-5-9(6-8-10)17(18)19/h1-8H,(H2,14,15)
InChIKeyAISUMVRDEXUUBA-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.76
Rot. Bonds3

About 1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine

1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine (PubChem CID 3025945) has the molecular formula C13H10N4O4S and a molecular weight of 318.31 g/mol. Its IUPAC name is 1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine.

Molecular Properties

Compound Name1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine
PubChem CID3025945
Molecular FormulaC13H10N4O4S
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC Name1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine
SMILESNc1nc2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H10N4O4S/c14-13-15-11-3-1-2-4-12(11)16(13)22(20,21)10-7-5-9(6-8-10)17(18)19/h1-8H,(H2,14,15)
InChIKeyAISUMVRDEXUUBA-UHFFFAOYSA-N
XLogP1.76
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.76
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine?
The IUPAC name of 1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine (CID 3025945) is 1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine.
What is the SMILES notation for 1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine?
The canonical SMILES for 1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine is Nc1nc2ccccc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine?
The InChIKey is AISUMVRDEXUUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4S/c14-13-15-11-3-1-2-4-12(11)16(13)22(20,21)10-7-5-9(6-8-10)17(18)19/h1-8H,(H2,14,15).
What are the key properties of 1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine?
1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine has a molecular weight of 318.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)sulfonylbenzimidazol-2-amine is sourced from PubChem (CID 3025945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).