5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide

C17H20ClN3O6S2 — CID 26970860

IUPAC5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1C
InChIInChI=1S/C17H20ClN3O6S2/c1-4-20(5-2)29(26,27)17-10-13(7-6-12(17)3)19-28(24,25)14-8-9-15(18)16(11-14)21(22)23/h6-11,19H,4-5H2,1-3H3
InChIKeyBJGALCPVROCAGT-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.39
Rot. Bonds8

About 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide

5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide (PubChem CID 26970860) has the molecular formula C17H20ClN3O6S2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
PubChem CID26970860
Molecular FormulaC17H20ClN3O6S2
Molecular Weight461.95 g/mol
Exact Mass461.05
IUPAC Name5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1C
InChIInChI=1S/C17H20ClN3O6S2/c1-4-20(5-2)29(26,27)17-10-13(7-6-12(17)3)19-28(24,25)14-8-9-15(18)16(11-14)21(22)23/h6-11,19H,4-5H2,1-3H3
InChIKeyBJGALCPVROCAGT-UHFFFAOYSA-N
XLogP3.39
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.39
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-[4-(diethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26967231
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26488410
N-(4-chloro-3-nitrophenyl)-2,5-dimethylbenzenesulfonamide
CID 8523375
4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26969002
5-[(4-ethoxyphenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide
CID 35748604
2,5-dichloro-N-[3-(diethylsulfamoyl)-4-methylphenyl]thiophene-3-sulfonamide
CID 55365500
4-chloro-N-(4-chlorophenyl)-3-nitrobenzenesulfonamide
CID 2888137
5-tert-butyl-N-(4-chloro-3-nitrophenyl)-2-methylbenzenesulfonamide
CID 7940729
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
N-(4-chloro-3-nitrophenyl)-3-nitrobenzenesulfonamide
CID 19203778
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-2,4-dimethylbenzenesulfonamide
CID 51557458

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide (CID 26970860) is 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1C.
What is the InChIKey of 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide?
The InChIKey is BJGALCPVROCAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O6S2/c1-4-20(5-2)29(26,27)17-10-13(7-6-12(17)3)19-28(24,25)14-8-9-15(18)16(11-14)21(22)23/h6-11,19H,4-5H2,1-3H3.
What are the key properties of 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide?
5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide has a molecular weight of 461.95 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-N,N-diethyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 26970860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).