2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

C11H10ClF6NO3S — CID 118188481

IUPAC2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1OC(F)(F)F
InChIInChI=1S/C11H10ClF6NO3S/c1-5-3-4-7(8(12)9(5)22-11(16,17)18)23(20,21)19-6(2)10(13,14)15/h3-4,6,19H,1-2H3/t6-/m0/s1
InChIKeyJVWHKXBYETUBSB-LURJTMIESA-N
MW385.71 g/mol
LogP3.78
Rot. Bonds4

About 2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide

2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (PubChem CID 118188481) has the molecular formula C11H10ClF6NO3S and a molecular weight of 385.71 g/mol. Its IUPAC name is 2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
PubChem CID118188481
Molecular FormulaC11H10ClF6NO3S
Molecular Weight385.71 g/mol
Exact Mass385.00
IUPAC Name2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1OC(F)(F)F
InChIInChI=1S/C11H10ClF6NO3S/c1-5-3-4-7(8(12)9(5)22-11(16,17)18)23(20,21)19-6(2)10(13,14)15/h3-4,6,19H,1-2H3/t6-/m0/s1
InChIKeyJVWHKXBYETUBSB-LURJTMIESA-N
XLogP3.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.71
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (CID 118188481) is 2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1OC(F)(F)F.
What is the InChIKey of 2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The InChIKey is JVWHKXBYETUBSB-LURJTMIESA-N. The full InChI is InChI=1S/C11H10ClF6NO3S/c1-5-3-4-7(8(12)9(5)22-11(16,17)18)23(20,21)19-6(2)10(13,14)15/h3-4,6,19H,1-2H3/t6-/m0/s1.
What are the key properties of 2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide has a molecular weight of 385.71 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-3-(trifluoromethoxy)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 118188481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).