5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide

C16H16ClF3N2O4S2 — CID 4832253

IUPAC5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C16H16ClF3N2O4S2/c1-10-4-5-11(8-15(10)28(25,26)22(2)3)21-27(23,24)12-6-7-14(17)13(9-12)16(18,19)20/h4-9,21H,1-3H3
InChIKeyJFMALAMRBJUPEE-UHFFFAOYSA-N
MW456.90 g/mol
LogP3.72
Rot. Bonds5

About 5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide

5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide (PubChem CID 4832253) has the molecular formula C16H16ClF3N2O4S2 and a molecular weight of 456.90 g/mol. Its IUPAC name is 5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide
PubChem CID4832253
Molecular FormulaC16H16ClF3N2O4S2
Molecular Weight456.90 g/mol
Exact Mass456.02
IUPAC Name5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C16H16ClF3N2O4S2/c1-10-4-5-11(8-15(10)28(25,26)22(2)3)21-27(23,24)12-6-7-14(17)13(9-12)16(18,19)20/h4-9,21H,1-3H3
InChIKeyJFMALAMRBJUPEE-UHFFFAOYSA-N
XLogP3.72
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide?
The IUPAC name of 5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide (CID 4832253) is 5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide.
What is the SMILES notation for 5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide?
The canonical SMILES for 5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1S(=O)(=O)N(C)C.
What is the InChIKey of 5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide?
The InChIKey is JFMALAMRBJUPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O4S2/c1-10-4-5-11(8-15(10)28(25,26)22(2)3)21-27(23,24)12-6-7-14(17)13(9-12)16(18,19)20/h4-9,21H,1-3H3.
What are the key properties of 5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide?
5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide has a molecular weight of 456.90 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N,N,2-trimethylbenzenesulfonamide is sourced from PubChem (CID 4832253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).