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

C10H8BrClF5NO2S — CID 121301965

IUPAC4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Br)c(C(F)F)c1Cl)C(F)(F)F
InChIInChI=1S/C10H8BrClF5NO2S/c1-4(10(15,16)17)18-21(19,20)6-3-2-5(11)7(8(6)12)9(13)14/h2-4,9,18H,1H3/t4-/m0/s1
InChIKeyWIAKXQNRYXABGB-BYPYZUCNSA-N
MW416.59 g/mol
LogP4.27
Rot. Bonds4

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

4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (PubChem CID 121301965) has the molecular formula C10H8BrClF5NO2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
PubChem CID121301965
Molecular FormulaC10H8BrClF5NO2S
Molecular Weight416.59 g/mol
Exact Mass414.91
IUPAC Name4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(Br)c(C(F)F)c1Cl)C(F)(F)F
InChIInChI=1S/C10H8BrClF5NO2S/c1-4(10(15,16)17)18-21(19,20)6-3-2-5(11)7(8(6)12)9(13)14/h2-4,9,18H,1H3/t4-/m0/s1
InChIKeyWIAKXQNRYXABGB-BYPYZUCNSA-N
XLogP4.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide (CID 121301965) is 4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(Br)c(C(F)F)c1Cl)C(F)(F)F.
What is the InChIKey of 4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
The InChIKey is WIAKXQNRYXABGB-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H8BrClF5NO2S/c1-4(10(15,16)17)18-21(19,20)6-3-2-5(11)7(8(6)12)9(13)14/h2-4,9,18H,1H3/t4-/m0/s1.
What are the key properties of 4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide?
4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide has a molecular weight of 416.59 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-3-(difluoromethyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 121301965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).