2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide

C9H10BrF3N2O3S — CID 107336163

IUPAC2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
SMILESNS(=O)(=O)CCNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C9H10BrF3N2O3S/c10-7-5-6(15-3-4-19(14,16)17)1-2-8(7)18-9(11,12)13/h1-2,5,15H,3-4H2,(H2,14,16,17)
InChIKeySMCSASKKGYSHGH-UHFFFAOYSA-N
MW363.16 g/mol
LogP2.05
Rot. Bonds5

About 2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide

2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide (PubChem CID 107336163) has the molecular formula C9H10BrF3N2O3S and a molecular weight of 363.16 g/mol. Its IUPAC name is 2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide.

Molecular Properties

Compound Name2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
PubChem CID107336163
Molecular FormulaC9H10BrF3N2O3S
Molecular Weight363.16 g/mol
Exact Mass361.95
IUPAC Name2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
SMILESNS(=O)(=O)CCNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C9H10BrF3N2O3S/c10-7-5-6(15-3-4-19(14,16)17)1-2-8(7)18-9(11,12)13/h1-2,5,15H,3-4H2,(H2,14,16,17)
InChIKeySMCSASKKGYSHGH-UHFFFAOYSA-N
XLogP2.05
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.16
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
CID 107336219
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
CID 107336597
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
CID 107336196
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
3-bromo-N-(2,2-diethoxyethyl)-4-(trifluoromethoxy)aniline
CID 107336309

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide?
The IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide (CID 107336163) is 2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide.
What is the SMILES notation for 2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide?
The canonical SMILES for 2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide is NS(=O)(=O)CCNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide?
The InChIKey is SMCSASKKGYSHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O3S/c10-7-5-6(15-3-4-19(14,16)17)1-2-8(7)18-9(11,12)13/h1-2,5,15H,3-4H2,(H2,14,16,17).
What are the key properties of 2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide?
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide has a molecular weight of 363.16 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide is sourced from PubChem (CID 107336163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).