1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide

C17H21ClN2O4S2 — CID 2681540

IUPAC1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C17H21ClN2O4S2/c1-4-20(5-2)26(23,24)16-9-7-15(8-10-16)25(21,22)19-17-11-6-14(18)12-13(17)3/h6-12,19H,4-5H2,1-3H3
InChIKeyFYECGDASHJDALQ-UHFFFAOYSA-N
MW416.95 g/mol
LogP3.48
Rot. Bonds7

About 1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide

1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide (PubChem CID 2681540) has the molecular formula C17H21ClN2O4S2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide
PubChem CID2681540
Molecular FormulaC17H21ClN2O4S2
Molecular Weight416.95 g/mol
Exact Mass416.06
IUPAC Name1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C17H21ClN2O4S2/c1-4-20(5-2)26(23,24)16-9-7-15(8-10-16)25(21,22)19-17-11-6-14(18)12-13(17)3/h6-12,19H,4-5H2,1-3H3
InChIKeyFYECGDASHJDALQ-UHFFFAOYSA-N
XLogP3.48
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N,4-N-diethyl-1-N-(4-fluoro-2-methylphenyl)benzene-1,4-disulfonamide
CID 2681633
4-tert-butyl-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 3644153
N-(4-chloro-2-methylphenyl)-4-methoxybenzenesulfonamide
CID 4995778
N-[4-(diethylsulfamoyl)phenyl]-4-fluoro-3-methylbenzenesulfonamide
CID 100694437
4-chloro-N-(4-hydroxy-2-methylphenyl)benzenesulfonamide
CID 3315949
N-(4-chloro-2-methylphenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 40727135
4-amino-3-bromo-N-(4-chloro-2-methylphenyl)benzenesulfonamide
CID 62058293
4-bromo-N-(4-chloro-2-methylphenyl)-3-fluorobenzenesulfonamide
CID 97161969
N-[4-(diethylsulfamoyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696950
4-[[(4-chlorophenyl)sulfonylamino]methyl]-N,N-diethylbenzenesulfonamide
CID 8815309
N,N-diethyl-3-(methanesulfonamido)-4-methylbenzenesulfonamide
CID 167869389
methyl 4-[[5-(diethylsulfamoyl)-2-methylphenyl]sulfamoyl]benzoate
CID 24510131

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide (CID 2681540) is 1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide is CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)cc1.
What is the InChIKey of 1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide?
The InChIKey is FYECGDASHJDALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4S2/c1-4-20(5-2)26(23,24)16-9-7-15(8-10-16)25(21,22)19-17-11-6-14(18)12-13(17)3/h6-12,19H,4-5H2,1-3H3.
What are the key properties of 1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide?
1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide has a molecular weight of 416.95 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chloro-2-methylphenyl)-4-N,4-N-diethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 2681540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).