4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide

C10H9BrCl2F3NO2S — CID 121302051

IUPAC4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(Br)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C10H9BrCl2F3NO2S/c1-2-7(10(14,15)16)17-20(18,19)6-4-3-5(11)8(12)9(6)13/h3-4,7,17H,2H2,1H3/t7-/m0/s1
InChIKeyITWLCIUKCVCPLE-ZETCQYMHSA-N
MW415.06 g/mol
LogP4.38
Rot. Bonds4

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

4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide (PubChem CID 121302051) has the molecular formula C10H9BrCl2F3NO2S and a molecular weight of 415.06 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide
PubChem CID121302051
Molecular FormulaC10H9BrCl2F3NO2S
Molecular Weight415.06 g/mol
Exact Mass412.89
IUPAC Name4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(Br)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C10H9BrCl2F3NO2S/c1-2-7(10(14,15)16)17-20(18,19)6-4-3-5(11)8(12)9(6)13/h3-4,7,17H,2H2,1H3/t7-/m0/s1
InChIKeyITWLCIUKCVCPLE-ZETCQYMHSA-N
XLogP4.38
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.06
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide (CID 121302051) is 4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide is CC[C@H](NS(=O)(=O)c1ccc(Br)c(Cl)c1Cl)C(F)(F)F.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide?
The InChIKey is ITWLCIUKCVCPLE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H9BrCl2F3NO2S/c1-2-7(10(14,15)16)17-20(18,19)6-4-3-5(11)8(12)9(6)13/h3-4,7,17H,2H2,1H3/t7-/m0/s1.
What are the key properties of 4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide?
4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide has a molecular weight of 415.06 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[(2S)-1,1,1-trifluorobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 121302051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).