4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide

C16H17F3N2O4S2 — CID 24580780

IUPAC4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O4S2/c1-11-4-5-12(10-15(11)16(17,18)19)20-26(22,23)13-6-8-14(9-7-13)27(24,25)21(2)3/h4-10,20H,1-3H3
InChIKeyHTIQXPRSUQYQGV-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.06
Rot. Bonds5

About 4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide

4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide (PubChem CID 24580780) has the molecular formula C16H17F3N2O4S2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide
PubChem CID24580780
Molecular FormulaC16H17F3N2O4S2
Molecular Weight422.45 g/mol
Exact Mass422.06
IUPAC Name4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O4S2/c1-11-4-5-12(10-15(11)16(17,18)19)20-26(22,23)13-6-8-14(9-7-13)27(24,25)21(2)3/h4-10,20H,1-3H3
InChIKeyHTIQXPRSUQYQGV-UHFFFAOYSA-N
XLogP3.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 60596501
4-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 52544449
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3791581
N-[4-methyl-3-(trifluoromethyl)phenyl]ethanesulfonamide
CID 60705439
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methylsulfonylbenzenesulfonamide
CID 25469886
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169369956
5-[(4-methoxyphenyl)sulfonylamino]-N,N,2-trimethylbenzenesulfonamide
CID 5021993
4-N,4-N-dimethyl-1-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]benzene-1,4-disulfonamide
CID 24602878
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 126128473
N-[2-methoxy-5-[[4-methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 24580787
N-[4-amino-3-(trifluoromethyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 162674533
3-fluoro-N-(3-hydroxy-4-methylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 67557776

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide (CID 24580780) is 4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide?
The InChIKey is HTIQXPRSUQYQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4S2/c1-11-4-5-12(10-15(11)16(17,18)19)20-26(22,23)13-6-8-14(9-7-13)27(24,25)21(2)3/h4-10,20H,1-3H3.
What are the key properties of 4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide?
4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide has a molecular weight of 422.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[4-methyl-3-(trifluoromethyl)phenyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 24580780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).