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

C9H8BrClF3NO2S — CID 121302013

IUPAC4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Br)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H8BrClF3NO2S/c1-5(9(12,13)14)15-18(16,17)6-2-3-7(10)8(11)4-6/h2-5,15H,1H3/t5-/m0/s1
InChIKeyMORLRYJKTXXZDZ-YFKPBYRVSA-N
MW366.59 g/mol
LogP3.33
Rot. Bonds3

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

4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (PubChem CID 121302013) has the molecular formula C9H8BrClF3NO2S and a molecular weight of 366.59 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
PubChem CID121302013
Molecular FormulaC9H8BrClF3NO2S
Molecular Weight366.59 g/mol
Exact Mass364.91
IUPAC Name4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Br)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C9H8BrClF3NO2S/c1-5(9(12,13)14)15-18(16,17)6-2-3-7(10)8(11)4-6/h2-5,15H,1H3/t5-/m0/s1
InChIKeyMORLRYJKTXXZDZ-YFKPBYRVSA-N
XLogP3.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (CID 121302013) is 4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(Br)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The InChIKey is MORLRYJKTXXZDZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H8BrClF3NO2S/c1-5(9(12,13)14)15-18(16,17)6-2-3-7(10)8(11)4-6/h2-5,15H,1H3/t5-/m0/s1.
What are the key properties of 4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide has a molecular weight of 366.59 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 121302013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).