4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide

C14H14ClN3O6S2 — CID 26969002

IUPAC4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H14ClN3O6S2/c1-17(2)26(23,24)12-5-3-4-10(8-12)16-25(21,22)11-6-7-13(15)14(9-11)18(19)20/h3-9,16H,1-2H3
InChIKeyFEPRCXSDIDFAIC-UHFFFAOYSA-N
MW419.87 g/mol
LogP2.30
Rot. Bonds6

About 4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide

4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide (PubChem CID 26969002) has the molecular formula C14H14ClN3O6S2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
PubChem CID26969002
Molecular FormulaC14H14ClN3O6S2
Molecular Weight419.87 g/mol
Exact Mass419.00
IUPAC Name4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H14ClN3O6S2/c1-17(2)26(23,24)12-5-3-4-10(8-12)16-25(21,22)11-6-7-13(15)14(9-11)18(19)20/h3-9,16H,1-2H3
InChIKeyFEPRCXSDIDFAIC-UHFFFAOYSA-N
XLogP2.30
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 52.30
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

4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
3-chloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523374
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231
4-chloro-N-(3-morpholin-4-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26952653
N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide
CID 8523387
1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
CID 31782478
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
N-[3-(dimethylsulfamoyl)phenyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 18274871
5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
CID 26970860
3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 70911541
4-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 26965519

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide (CID 26969002) is 4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is FEPRCXSDIDFAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O6S2/c1-17(2)26(23,24)12-5-3-4-10(8-12)16-25(21,22)11-6-7-13(15)14(9-11)18(19)20/h3-9,16H,1-2H3.
What are the key properties of 4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 419.87 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26969002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).