5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

C12H8ClF3N2O4S2 — CID 10340960

IUPAC5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C12H8ClF3N2O4S2/c1-17(8-4-2-7(3-5-8)12(14,15)16)24(21,22)10-6-9(18(19)20)11(13)23-10/h2-6H,1H3
InChIKeyRMOIYCWLSVFKNK-UHFFFAOYSA-N
MW400.79 g/mol
LogP4.15
Rot. Bonds4

About 5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 10340960) has the molecular formula C12H8ClF3N2O4S2 and a molecular weight of 400.79 g/mol. Its IUPAC name is 5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID10340960
Molecular FormulaC12H8ClF3N2O4S2
Molecular Weight400.79 g/mol
Exact Mass399.96
IUPAC Name5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C12H8ClF3N2O4S2/c1-17(8-4-2-7(3-5-8)12(14,15)16)24(21,22)10-6-9(18(19)20)11(13)23-10/h2-6H,1H3
InChIKeyRMOIYCWLSVFKNK-UHFFFAOYSA-N
XLogP4.15
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 54.15
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 10340960) is 5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is RMOIYCWLSVFKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O4S2/c1-17(8-4-2-7(3-5-8)12(14,15)16)24(21,22)10-6-9(18(19)20)11(13)23-10/h2-6H,1H3.
What are the key properties of 5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 400.79 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-4-nitro-N-[4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 10340960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).