N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

C19H21ClF3NO2S2 — CID 25168625

IUPACN-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CSc2c(C)cccc2Cl)C(F)(F)F)c(C)c1
InChIInChI=1S/C19H21ClF3NO2S2/c1-11-8-13(3)18(14(4)9-11)28(25,26)24-16(19(21,22)23)10-27-17-12(2)6-5-7-15(17)20/h5-9,16,24H,10H2,1-4H3
InChIKeyBNSBRKOGOGNRAL-UHFFFAOYSA-N
MW451.96 g/mol
LogP5.58
Rot. Bonds6

About N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide

N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 25168625) has the molecular formula C19H21ClF3NO2S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID25168625
Molecular FormulaC19H21ClF3NO2S2
Molecular Weight451.96 g/mol
Exact Mass451.07
IUPAC NameN-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CSc2c(C)cccc2Cl)C(F)(F)F)c(C)c1
InChIInChI=1S/C19H21ClF3NO2S2/c1-11-8-13(3)18(14(4)9-11)28(25,26)24-16(19(21,22)23)10-27-17-12(2)6-5-7-15(17)20/h5-9,16,24H,10H2,1-4H3
InChIKeyBNSBRKOGOGNRAL-UHFFFAOYSA-N
XLogP5.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 25168625) is N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(CSc2c(C)cccc2Cl)C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is BNSBRKOGOGNRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO2S2/c1-11-8-13(3)18(14(4)9-11)28(25,26)24-16(19(21,22)23)10-27-17-12(2)6-5-7-15(17)20/h5-9,16,24H,10H2,1-4H3.
What are the key properties of N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 451.96 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 25168625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).