N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C15H13ClF3NO6S2 — CID 146147307

IUPACN-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)NS(=O)(=O)c2cccc(Cl)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H12ClNO4S2.C2HF3O2/c1-10-4-2-6-12(8-10)20(16,17)15-21(18,19)13-7-3-5-11(14)9-13;3-2(4,5)1(6)7/h2-9,15H,1H3;(H,6,7)
InChIKeyZTUXEGYMQMCCBS-UHFFFAOYSA-N
MW459.85 g/mol
LogP2.95
Rot. Bonds4

About N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 146147307) has the molecular formula C15H13ClF3NO6S2 and a molecular weight of 459.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID146147307
Molecular FormulaC15H13ClF3NO6S2
Molecular Weight459.85 g/mol
Exact Mass458.98
IUPAC NameN-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(S(=O)(=O)NS(=O)(=O)c2cccc(Cl)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H12ClNO4S2.C2HF3O2/c1-10-4-2-6-12(8-10)20(16,17)15-21(18,19)13-7-3-5-11(14)9-13;3-2(4,5)1(6)7/h2-9,15H,1H3;(H,6,7)
InChIKeyZTUXEGYMQMCCBS-UHFFFAOYSA-N
XLogP2.95
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(3-chlorophenyl)sulfonylbenzenesulfonamide
CID 18537457
(3-chlorophenyl)sulfonylurea
CID 117060605
(3-methylphenyl)sulfonylurea
CID 46224904
N-(3-chlorophenyl)sulfonyl-2,2-dimethylpropanamide
CID 47269831
1,3-bis[(3-chlorophenyl)sulfonyl]urea
CID 155928665
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
N,3-dimethylbenzenesulfonamide;ethane
CID 143402177
N-chloro-3-methylbenzenesulfonamide
CID 18672211
N-(4-chloro-2-hydroxyphenyl)-3-methylbenzenesulfonamide
CID 81433189
N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135
2,2-dimethyl-N-(3-methylphenyl)sulfonylpropanamide
CID 47130286
N-(3-chlorophenyl)sulfonyl-2-methylpropanamide
CID 47269833

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 146147307) is N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is Cc1cccc(S(=O)(=O)NS(=O)(=O)c2cccc(Cl)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZTUXEGYMQMCCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S2.C2HF3O2/c1-10-4-2-6-12(8-10)20(16,17)15-21(18,19)13-7-3-5-11(14)9-13;3-2(4,5)1(6)7/h2-9,15H,1H3;(H,6,7).
What are the key properties of N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 459.85 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)sulfonyl-3-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146147307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).