4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide

C17H15ClN2O6S — CID 108783241

IUPAC4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide
SMILESCC1(C)CC(=O)c2cc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2O1
InChIInChI=1S/C17H15ClN2O6S/c1-17(2)9-15(21)12-7-10(3-6-16(12)26-17)19-27(24,25)11-4-5-13(18)14(8-11)20(22)23/h3-8,19H,9H2,1-2H3
InChIKeyWAVAPIRHZMIXRJ-UHFFFAOYSA-N
MW410.84 g/mol
LogP3.79
Rot. Bonds4

About 4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide

4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide (PubChem CID 108783241) has the molecular formula C17H15ClN2O6S and a molecular weight of 410.84 g/mol. Its IUPAC name is 4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide
PubChem CID108783241
Molecular FormulaC17H15ClN2O6S
Molecular Weight410.84 g/mol
Exact Mass410.03
IUPAC Name4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide
SMILESCC1(C)CC(=O)c2cc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2O1
InChIInChI=1S/C17H15ClN2O6S/c1-17(2)9-15(21)12-7-10(3-6-16(12)26-17)19-27(24,25)11-4-5-13(18)14(8-11)20(22)23/h3-8,19H,9H2,1-2H3
InChIKeyWAVAPIRHZMIXRJ-UHFFFAOYSA-N
XLogP3.79
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide
CID 108743013
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2,4-dimethylbenzenesulfonamide
CID 108783245
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 108742963
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231
3-chloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523374
3,5-dichloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523386
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26969002
4-chloro-3-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzenesulfonamide
CID 2873288

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide (CID 108783241) is 4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide is CC1(C)CC(=O)c2cc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc2O1.
What is the InChIKey of 4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide?
The InChIKey is WAVAPIRHZMIXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O6S/c1-17(2)9-15(21)12-7-10(3-6-16(12)26-17)19-27(24,25)11-4-5-13(18)14(8-11)20(22)23/h3-8,19H,9H2,1-2H3.
What are the key properties of 4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide?
4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide has a molecular weight of 410.84 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 108783241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).