1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide

C14H14ClFN2O4S2 — CID 31689735

IUPAC1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C14H14ClFN2O4S2/c1-18(2)24(21,22)12-5-3-4-11(9-12)23(19,20)17-14-7-6-10(15)8-13(14)16/h3-9,17H,1-2H3
InChIKeyAORAQDXTMOHGFC-UHFFFAOYSA-N
MW392.86 g/mol
LogP2.53
Rot. Bonds5

About 1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide

1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide (PubChem CID 31689735) has the molecular formula C14H14ClFN2O4S2 and a molecular weight of 392.86 g/mol. Its IUPAC name is 1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
PubChem CID31689735
Molecular FormulaC14H14ClFN2O4S2
Molecular Weight392.86 g/mol
Exact Mass392.01
IUPAC Name1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2F)c1
InChIInChI=1S/C14H14ClFN2O4S2/c1-18(2)24(21,22)12-5-3-4-11(9-12)23(19,20)17-14-7-6-10(15)8-13(14)16/h3-9,17H,1-2H3
InChIKeyAORAQDXTMOHGFC-UHFFFAOYSA-N
XLogP2.53
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
3-N,3-N-dimethyl-1-N-phenylbenzene-1,3-disulfonamide
CID 25331317
N-(4-chloro-2-fluorophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585547
3-chloro-N-(2,4-dichlorophenyl)benzenesulfonamide
CID 26952629
N-(5-chloro-2-fluorophenyl)-3-(dimethylsulfamoyl)benzamide
CID 2664609
3-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 8500608
3-chloro-N-[4-(dimethylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide
CID 8603687
3-bromo-N-(4-chloro-2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 4847840
3-(dimethylsulfamoyl)benzenesulfonyl fluoride
CID 114791207
3-[[4-(2,4-dichlorophenyl)phenyl]sulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 70911541
3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
4-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoic acid
CID 8501109

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
The IUPAC name of 1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide (CID 31689735) is 1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide.
What is the SMILES notation for 1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
The canonical SMILES for 1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide is CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2F)c1.
What is the InChIKey of 1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
The InChIKey is AORAQDXTMOHGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O4S2/c1-18(2)24(21,22)12-5-3-4-11(9-12)23(19,20)17-14-7-6-10(15)8-13(14)16/h3-9,17H,1-2H3.
What are the key properties of 1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide?
1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide has a molecular weight of 392.86 g/mol, XLogP of 2.53, 5 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-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide is sourced from PubChem (CID 31689735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).