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

C16H18ClN3O6S2 — CID 26967231

IUPAC4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18ClN3O6S2/c1-3-19(4-2)28(25,26)13-7-5-12(6-8-13)18-27(23,24)14-9-10-15(17)16(11-14)20(21)22/h5-11,18H,3-4H2,1-2H3
InChIKeyXRDVOBDJYQXBAB-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.08
Rot. Bonds8

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

4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide (PubChem CID 26967231) has the molecular formula C16H18ClN3O6S2 and a molecular weight of 447.92 g/mol. Its IUPAC name is 4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
PubChem CID26967231
Molecular FormulaC16H18ClN3O6S2
Molecular Weight447.92 g/mol
Exact Mass447.03
IUPAC Name4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H18ClN3O6S2/c1-3-19(4-2)28(25,26)13-7-5-12(6-8-13)18-27(23,24)14-9-10-15(17)16(11-14)20(21)22/h5-11,18H,3-4H2,1-2H3
InChIKeyXRDVOBDJYQXBAB-UHFFFAOYSA-N
XLogP3.08
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.08
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

5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
CID 26970860
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
4-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-nitrobenzenesulfonamide
CID 26965519
4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26969002
N-[4-(diethylsulfamoyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696950
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
3-chloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523374
4-chloro-N-(3-methylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 8842745
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
3,5-dichloro-N-(4-chloro-3-nitrophenyl)benzenesulfonamide
CID 8523386

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide (CID 26967231) is 4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide?
The InChIKey is XRDVOBDJYQXBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O6S2/c1-3-19(4-2)28(25,26)13-7-5-12(6-8-13)18-27(23,24)14-9-10-15(17)16(11-14)20(21)22/h5-11,18H,3-4H2,1-2H3.
What are the key properties of 4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide?
4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide has a molecular weight of 447.92 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 26967231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).