5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide

C8H9ClF2N2O5S2 — CID 107479243

IUPAC5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N(CCO)CC(F)F)sc1Cl
InChIInChI=1S/C8H9ClF2N2O5S2/c9-8-5(13(15)16)3-7(19-8)20(17,18)12(1-2-14)4-6(10)11/h3,6,14H,1-2,4H2
InChIKeyUHUKIFQVCXSHFF-UHFFFAOYSA-N
MW350.75 g/mol
LogP1.56
Rot. Bonds7

About 5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide

5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 107479243) has the molecular formula C8H9ClF2N2O5S2 and a molecular weight of 350.75 g/mol. Its IUPAC name is 5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide
PubChem CID107479243
Molecular FormulaC8H9ClF2N2O5S2
Molecular Weight350.75 g/mol
Exact Mass349.96
IUPAC Name5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N(CCO)CC(F)F)sc1Cl
InChIInChI=1S/C8H9ClF2N2O5S2/c9-8-5(13(15)16)3-7(19-8)20(17,18)12(1-2-14)4-6(10)11/h3,6,14H,1-2,4H2
InChIKeyUHUKIFQVCXSHFF-UHFFFAOYSA-N
XLogP1.56
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.75
LogP ≤ 51.56
H-Bond Donors ≤ 51
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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Related Compounds

5-chloro-4-nitro-N-propyl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 80734633
5-chloro-4-nitro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 80735088
5-chloro-N-cyclopropyl-4-nitro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 80735432
5-chloro-4-nitro-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-sulfonamide
CID 80735671
5-chloro-N-(2-hydroxyethyl)-4-nitro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 80736173
5-chloro-N-ethyl-4-nitro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 80741710
5-chloro-N-methyl-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80742052
5-chloro-N-methyl-4-nitro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 80742442
5-chloro-4-nitro-N-(2,2,2-trifluoroethoxy)thiophene-2-sulfonamide
CID 82715920
5-chloro-4-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)thiophene-2-sulfonamide
CID 105644703
5-chloro-N-(3,3-difluoro-2-hydroxypropyl)-4-nitrothiophene-2-sulfonamide
CID 105644713
5-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-4-nitrothiophene-2-sulfonamide
CID 105909018

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide (CID 107479243) is 5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)N(CCO)CC(F)F)sc1Cl.
What is the InChIKey of 5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is UHUKIFQVCXSHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF2N2O5S2/c9-8-5(13(15)16)3-7(19-8)20(17,18)12(1-2-14)4-6(10)11/h3,6,14H,1-2,4H2.
What are the key properties of 5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 350.75 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 107479243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).