1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide

C15H14ClN3O4S2 — CID 31782478

IUPAC1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)c1
InChIInChI=1S/C15H14ClN3O4S2/c1-19(2)25(22,23)14-5-3-4-13(9-14)24(20,21)18-12-6-7-15(16)11(8-12)10-17/h3-9,18H,1-2H3
InChIKeyLETDDVMDDYDGPK-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.26
Rot. Bonds5

About 1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide

1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide (PubChem CID 31782478) has the molecular formula C15H14ClN3O4S2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
PubChem CID31782478
Molecular FormulaC15H14ClN3O4S2
Molecular Weight399.88 g/mol
Exact Mass399.01
IUPAC Name1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)c1
InChIInChI=1S/C15H14ClN3O4S2/c1-19(2)25(22,23)14-5-3-4-13(9-14)24(20,21)18-12-6-7-15(16)11(8-12)10-17/h3-9,18H,1-2H3
InChIKeyLETDDVMDDYDGPK-UHFFFAOYSA-N
XLogP2.26
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[3-(dimethylsulfamoyl)phenyl]-3-nitrobenzenesulfonamide
CID 26969002
3-N,3-N-dimethyl-1-N-phenylbenzene-1,3-disulfonamide
CID 25331317
2-chloro-N-(4-chloro-3-cyanophenyl)pyrimidine-5-sulfonamide
CID 61053173
4-(bromomethyl)-N-(4-chloro-3-cyanophenyl)benzenesulfonamide
CID 65480606
3-chloro-4-cyano-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 115588612
4-cyano-N-(3,4-dichlorophenyl)-3-methylbenzenesulfonamide
CID 106919707
N-(3,4-dicyanophenyl)benzenesulfonamide
CID 113220864
3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 70911541
N-(4-chloro-3-nitrophenyl)-3-cyanobenzenesulfonamide
CID 8523387
4-amino-2-chloro-N-(4-chloro-3-cyanophenyl)benzenesulfonamide
CID 61107705
1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
CID 31689735
4-chloro-3-cyano-N-[3-(1H-pyrazol-5-yl)phenyl]benzenesulfonamide
CID 47062851

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
The IUPAC name of 1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide (CID 31782478) is 1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
The canonical SMILES for 1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide is CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)c(C#N)c2)c1.
What is the InChIKey of 1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
The InChIKey is LETDDVMDDYDGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O4S2/c1-19(2)25(22,23)14-5-3-4-13(9-14)24(20,21)18-12-6-7-15(16)11(8-12)10-17/h3-9,18H,1-2H3.
What are the key properties of 1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide has a molecular weight of 399.88 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chloro-3-cyanophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide is sourced from PubChem (CID 31782478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).