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

C11H15ClN2O5S2 — CID 102861554

IUPAC5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N(CCCO)C2CCC2)sc1Cl
InChIInChI=1S/C11H15ClN2O5S2/c12-11-9(14(16)17)7-10(20-11)21(18,19)13(5-2-6-15)8-3-1-4-8/h7-8,15H,1-6H2
InChIKeyWERQHDSLNRHFSZ-UHFFFAOYSA-N
MW354.84 g/mol
LogP2.24
Rot. Bonds7

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

5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 102861554) has the molecular formula C11H15ClN2O5S2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide
PubChem CID102861554
Molecular FormulaC11H15ClN2O5S2
Molecular Weight354.84 g/mol
Exact Mass354.01
IUPAC Name5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N(CCCO)C2CCC2)sc1Cl
InChIInChI=1S/C11H15ClN2O5S2/c12-11-9(14(16)17)7-10(20-11)21(18,19)13(5-2-6-15)8-3-1-4-8/h7-8,15H,1-6H2
InChIKeyWERQHDSLNRHFSZ-UHFFFAOYSA-N
XLogP2.24
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 52.24
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-N-(2-hydroxyethyl)-4-nitro-N-(2,2,2-trifluoroethyl)thiophene-2-sulfonamide
CID 80736173
5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-nitrothiophene-2-sulfonamide
CID 107479243
5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide
CID 114153398
5-Chloro-4-nitro-thiophene-2-sulfonic acid (2-hydroxy-ethyl)-methyl-amide
CID 67218500
(RS)-1-(5-chloro-4-nitro-thiophene-2-sulfonyl)-pyrrolidin-3-ol
CID 67218707
(3S)-1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-3-ol
CID 67218709
5-Chloro-4-nitro-thiophene-2-sulfonic acid (2-hydroxy-1-hydroxymethyl-ethyl)-amide
CID 67218712
5-Chloro-4-nitro-thiophene-2-sulfonic acid bis-(2-hydroxy-ethyl)-amide
CID 67218787
3-[1-(5-Chloro-4-nitrothiophen-2-yl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 80734643
3-[(5-Chloro-4-nitrothiophen-2-yl)sulfonyl-ethylamino]butanoic acid
CID 80734736
5-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-4-nitrothiophene-2-sulfonamide
CID 80734774
2-[4-(5-Chloro-4-nitrothiophen-2-yl)sulfonylpiperazin-1-yl]ethanol
CID 80734864

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide (CID 102861554) is 5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)N(CCCO)C2CCC2)sc1Cl.
What is the InChIKey of 5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is WERQHDSLNRHFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S2/c12-11-9(14(16)17)7-10(20-11)21(18,19)13(5-2-6-15)8-3-1-4-8/h7-8,15H,1-6H2.
What are the key properties of 5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide?
5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 354.84 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-cyclobutyl-N-(3-hydroxypropyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 102861554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).