3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

C11H6BrF3N2O4S2 — CID 71392982

IUPAC3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESO=[N+]([O-])c1csc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1Br
InChIInChI=1S/C11H6BrF3N2O4S2/c12-9-8(17(18)19)5-22-10(9)23(20,21)16-7-3-1-6(2-4-7)11(13,14)15/h1-5,16H
InChIKeyIFZYBUDKNICGBU-UHFFFAOYSA-N
MW431.21 g/mol
LogP4.24
Rot. Bonds4

About 3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 71392982) has the molecular formula C11H6BrF3N2O4S2 and a molecular weight of 431.21 g/mol. Its IUPAC name is 3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID71392982
Molecular FormulaC11H6BrF3N2O4S2
Molecular Weight431.21 g/mol
Exact Mass429.89
IUPAC Name3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESO=[N+]([O-])c1csc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1Br
InChIInChI=1S/C11H6BrF3N2O4S2/c12-9-8(17(18)19)5-22-10(9)23(20,21)16-7-3-1-6(2-4-7)11(13,14)15/h1-5,16H
InChIKeyIFZYBUDKNICGBU-UHFFFAOYSA-N
XLogP4.24
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.21
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-nitro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 52698717
4-bromo-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2212078
4-bromo-3-fluoro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 97161992
4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 174931196
N-(4-bromophenyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 112729813
1-(sulfamoylamino)-4-(trifluoromethyl)benzene
CID 10421755
5-nitro-N-[4-(trifluoromethyl)phenyl]-1H-indole-3-sulfonamide
CID 46273380
1-bromo-N-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 83093168
3,5-difluoro-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 26970283
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3791590
4-[hydroxy(methyl)amino]-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
CID 162550003
1-hydroxy-4-nitro-N-[4-(trifluoromethyl)phenyl]pyridin-1-ium-3-amine
CID 147182523

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 71392982) is 3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is O=[N+]([O-])c1csc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1Br.
What is the InChIKey of 3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is IFZYBUDKNICGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N2O4S2/c12-9-8(17(18)19)5-22-10(9)23(20,21)16-7-3-1-6(2-4-7)11(13,14)15/h1-5,16H.
What are the key properties of 3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 431.21 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 71392982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).