N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide

C15H14N4O5S — CID 110632855

IUPACN-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NCCc3ccc([N+](=O)[O-])cc3)cc2[nH]1
InChIInChI=1S/C15H14N4O5S/c20-15-17-13-6-5-12(9-14(13)18-15)25(23,24)16-8-7-10-1-3-11(4-2-10)19(21)22/h1-6,9,16H,7-8H2,(H2,17,18,20)
InChIKeyBTCMDJYHEQORTH-UHFFFAOYSA-N
MW362.37 g/mol
LogP1.29
Rot. Bonds6

About N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide

N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide (PubChem CID 110632855) has the molecular formula C15H14N4O5S and a molecular weight of 362.37 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
PubChem CID110632855
Molecular FormulaC15H14N4O5S
Molecular Weight362.37 g/mol
Exact Mass362.07
IUPAC NameN-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
SMILESO=c1[nH]c2ccc(S(=O)(=O)NCCc3ccc([N+](=O)[O-])cc3)cc2[nH]1
InChIInChI=1S/C15H14N4O5S/c20-15-17-13-6-5-12(9-14(13)18-15)25(23,24)16-8-7-10-1-3-11(4-2-10)19(21)22/h1-6,9,16H,7-8H2,(H2,17,18,20)
InChIKeyBTCMDJYHEQORTH-UHFFFAOYSA-N
XLogP1.29
TPSA137.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-oxo-N-(2-phenylethyl)-1,3-dihydrobenzimidazole-5-sulfonamide
CID 3157364
4-fluoro-N-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]benzenesulfonamide
CID 110791236
2-oxo-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110665410
3-chloro-N-[2-(4-nitrophenyl)ethyl]benzenesulfonamide
CID 110294516
4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 682201
3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]propanoate
CID 2207002
4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]butanoate
CID 7263204
N-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110779641
3-nitro-N-[2-(4-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 2952489
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110739430
N-(4-methoxybutyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110418054

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
The IUPAC name of N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide (CID 110632855) is N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide is O=c1[nH]c2ccc(S(=O)(=O)NCCc3ccc([N+](=O)[O-])cc3)cc2[nH]1.
What is the InChIKey of N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
The InChIKey is BTCMDJYHEQORTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O5S/c20-15-17-13-6-5-12(9-14(13)18-15)25(23,24)16-8-7-10-1-3-11(4-2-10)19(21)22/h1-6,9,16H,7-8H2,(H2,17,18,20).
What are the key properties of N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide?
N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide has a molecular weight of 362.37 g/mol, XLogP of 1.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)ethyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 110632855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).