N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide

C16H16N4O5S — CID 92683075

IUPACN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide
SMILESCn1c(=O)n(C)c2cc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C16H16N4O5S/c1-18-14-7-6-12(9-15(14)19(2)16(18)21)17-26(24,25)10-11-4-3-5-13(8-11)20(22)23/h3-9,17H,10H2,1-2H3
InChIKeyPNTYKIQXYNGXGI-UHFFFAOYSA-N
MW376.39 g/mol
LogP1.73
Rot. Bonds5

About N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide (PubChem CID 92683075) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide
PubChem CID92683075
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC NameN-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide
SMILESCn1c(=O)n(C)c2cc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C16H16N4O5S/c1-18-14-7-6-12(9-15(14)19(2)16(18)21)17-26(24,25)10-11-4-3-5-13(8-11)20(22)23/h3-9,17H,10H2,1-2H3
InChIKeyPNTYKIQXYNGXGI-UHFFFAOYSA-N
XLogP1.73
TPSA116.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 51.73
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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Related Compounds

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-phenylmethanesulfonamide
CID 27210910
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-(3-nitrophenyl)methanesulfonamide
CID 92647567
1-(3-nitrophenyl)-N-(4-phenylmethoxyphenyl)methanesulfonamide
CID 46778123
N-(3-chloro-4-methylphenyl)-4-[(3-nitrophenyl)methylsulfonylamino]benzenesulfonamide
CID 43909414
1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 92682818
ethyl 3-[(3-nitrophenyl)methylsulfonylamino]benzoate
CID 28636555
N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)methanesulfonamide
CID 38007901
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6081144
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
CID 92673912
N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 76850007
2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide
CID 19259510
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide (CID 92683075) is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide is Cn1c(=O)n(C)c2cc(NS(=O)(=O)Cc3cccc([N+](=O)[O-])c3)ccc21.
What is the InChIKey of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide?
The InChIKey is PNTYKIQXYNGXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S/c1-18-14-7-6-12(9-15(14)19(2)16(18)21)17-26(24,25)10-11-4-3-5-13(8-11)20(22)23/h3-9,17H,10H2,1-2H3.
What are the key properties of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide?
N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide has a molecular weight of 376.39 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 92683075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).