5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide

C7H7ClF2N2O5S2 — CID 114153398

IUPAC5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCC(F)(F)CO)sc1Cl
InChIInChI=1S/C7H7ClF2N2O5S2/c8-6-4(12(14)15)1-5(18-6)19(16,17)11-2-7(9,10)3-13/h1,11,13H,2-3H2
InChIKeyYOOHZHYBIXSRDD-UHFFFAOYSA-N
MW336.73 g/mol
LogP1.22
Rot. Bonds6

About 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide

5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 114153398) has the molecular formula C7H7ClF2N2O5S2 and a molecular weight of 336.73 g/mol. Its IUPAC name is 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide
PubChem CID114153398
Molecular FormulaC7H7ClF2N2O5S2
Molecular Weight336.73 g/mol
Exact Mass335.95
IUPAC Name5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)NCC(F)(F)CO)sc1Cl
InChIInChI=1S/C7H7ClF2N2O5S2/c8-6-4(12(14)15)1-5(18-6)19(16,17)11-2-7(9,10)3-13/h1,11,13H,2-3H2
InChIKeyYOOHZHYBIXSRDD-UHFFFAOYSA-N
XLogP1.22
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide (CID 114153398) is 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)NCC(F)(F)CO)sc1Cl.
What is the InChIKey of 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is YOOHZHYBIXSRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2N2O5S2/c8-6-4(12(14)15)1-5(18-6)19(16,17)11-2-7(9,10)3-13/h1,11,13H,2-3H2.
What are the key properties of 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 336.73 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 114153398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).