N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide

C20H12N4O5S — CID 10223876

IUPACN-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2cccc(-c3nc4c([N+](=O)[O-])cccc4o3)c2)cc1
InChIInChI=1S/C20H12N4O5S/c21-12-13-7-9-15(10-8-13)23-30(27,28)16-4-1-3-14(11-16)20-22-19-17(24(25)26)5-2-6-18(19)29-20/h1-11,23H
InChIKeyDCHALGWISLUQMR-UHFFFAOYSA-N
MW420.41 g/mol
LogP4.08
Rot. Bonds5

About N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide

N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide (PubChem CID 10223876) has the molecular formula C20H12N4O5S and a molecular weight of 420.41 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide
PubChem CID10223876
Molecular FormulaC20H12N4O5S
Molecular Weight420.41 g/mol
Exact Mass420.05
IUPAC NameN-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)c2cccc(-c3nc4c([N+](=O)[O-])cccc4o3)c2)cc1
InChIInChI=1S/C20H12N4O5S/c21-12-13-7-9-15(10-8-13)23-30(27,28)16-4-1-3-14(11-16)20-22-19-17(24(25)26)5-2-6-18(19)29-20/h1-11,23H
InChIKeyDCHALGWISLUQMR-UHFFFAOYSA-N
XLogP4.08
TPSA139.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.08
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-(4-cyanophenyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43000996
3-nitro-N-[4-[5-[(3-nitrophenyl)sulfonylamino]-1,3-benzoxazol-2-yl]phenyl]benzenesulfonamide
CID 134141423
N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide
CID 8523387
4-[(3-cyanophenyl)sulfonylamino]benzoate
CID 8015569
4-[2-[1-(4-cyanophenyl)ethylidene]hydrazinyl]-3-nitro-N-phenylbenzenesulfonamide
CID 3543009
N-(4-cyanophenyl)-3,4-dimethylbenzenesulfonamide
CID 26969626
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-fluorobenzenesulfonamide
CID 155560132
N-(4-cyanophenyl)-2-methyl-3H-benzimidazole-5-sulfonamide
CID 110760223
3-nitro-N-[4-(1,3-oxazol-2-yl)phenyl]benzenesulfonamide
CID 99842077
N-(4-cyanophenyl)-3-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethenyl]benzenesulfonamide
CID 123807857
4-cyano-N-[4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]benzenesulfonamide
CID 50844230
N-(4-cyanophenyl)-3-methyl-4-propan-2-yloxybenzenesulfonamide
CID 110758195

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide?
The IUPAC name of N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide (CID 10223876) is N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide is N#Cc1ccc(NS(=O)(=O)c2cccc(-c3nc4c([N+](=O)[O-])cccc4o3)c2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide?
The InChIKey is DCHALGWISLUQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O5S/c21-12-13-7-9-15(10-8-13)23-30(27,28)16-4-1-3-14(11-16)20-22-19-17(24(25)26)5-2-6-18(19)29-20/h1-11,23H.
What are the key properties of N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide?
N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide has a molecular weight of 420.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-(4-nitro-1,3-benzoxazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 10223876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).