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

C18H19BrF3NO2S2 — CID 25168090

IUPACN-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CSc2ccccc2Br)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H19BrF3NO2S2/c1-11-8-12(2)17(13(3)9-11)27(24,25)23-16(18(20,21)22)10-26-15-7-5-4-6-14(15)19/h4-9,16,23H,10H2,1-3H3
InChIKeyKKAMLKSIMDEILV-UHFFFAOYSA-N
MW482.39 g/mol
LogP5.38
Rot. Bonds6

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

N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 25168090) has the molecular formula C18H19BrF3NO2S2 and a molecular weight of 482.39 g/mol. Its IUPAC name is N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID25168090
Molecular FormulaC18H19BrF3NO2S2
Molecular Weight482.39 g/mol
Exact Mass481.00
IUPAC NameN-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(CSc2ccccc2Br)C(F)(F)F)c(C)c1
InChIInChI=1S/C18H19BrF3NO2S2/c1-11-8-12(2)17(13(3)9-11)27(24,25)23-16(18(20,21)22)10-26-15-7-5-4-6-14(15)19/h4-9,16,23H,10H2,1-3H3
InChIKeyKKAMLKSIMDEILV-UHFFFAOYSA-N
XLogP5.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.39
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2,6-dimethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168492
N-[3-(4-chlorophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168353
N-[3-(4-bromo-3-methylphenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25167951
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(4-phenylanilino)propan-2-yl]benzenesulfonamide
CID 59203613
N-[3-(4-bromophenoxy)-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25169426
N-[1-(2-bromophenyl)sulfanyl-3-methylbutan-2-yl]-4-methylbenzenesulfonamide
CID 122392271
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2-propan-2-ylanilino)propan-2-yl]benzenesulfonamide
CID 68555479
2-(2-bromophenyl)sulfanyl-N-methyl-1-(2,4,6-trimethylphenyl)ethanamine
CID 64614124
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-[3-(trifluoromethoxy)phenoxy]propan-2-yl]benzenesulfonamide
CID 25168087
2,4,6-trimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 3700148
2,4,6-trimethyl-N-(1,1,1-trifluoro-3-quinolin-4-yloxypropan-2-yl)benzenesulfonamide
CID 25161194
2,4,6-trimethyl-N-[1,1,1-trifluoro-3-(2,3,6-trifluorophenoxy)propan-2-yl]benzenesulfonamide
CID 25167684

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide (CID 25168090) is N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(CSc2ccccc2Br)C(F)(F)F)c(C)c1.
What is the InChIKey of N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is KKAMLKSIMDEILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrF3NO2S2/c1-11-8-12(2)17(13(3)9-11)27(24,25)23-16(18(20,21)22)10-26-15-7-5-4-6-14(15)19/h4-9,16,23H,10H2,1-3H3.
What are the key properties of N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide?
N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 482.39 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 25168090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).