5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide

C9H13ClN2O4S2 — CID 80741832

IUPAC5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
SMILESCCC(CC)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H13ClN2O4S2/c1-3-6(4-2)11-18(15,16)8-5-7(12(13)14)9(10)17-8/h5-6,11H,3-4H2,1-2H3
InChIKeyOEFHJRNFXIBGBZ-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.78
Rot. Bonds6

About 5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide

5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide (PubChem CID 80741832) has the molecular formula C9H13ClN2O4S2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
PubChem CID80741832
Molecular FormulaC9H13ClN2O4S2
Molecular Weight312.80 g/mol
Exact Mass312.00
IUPAC Name5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
SMILESCCC(CC)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1
InChIInChI=1S/C9H13ClN2O4S2/c1-3-6(4-2)11-18(15,16)8-5-7(12(13)14)9(10)17-8/h5-6,11H,3-4H2,1-2H3
InChIKeyOEFHJRNFXIBGBZ-UHFFFAOYSA-N
XLogP2.78
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.78
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

N-(1-aminopropan-2-yl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742339
5-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-nitrothiophene-2-sulfonamide
CID 80742459
5-chloro-N-(1-cyclopropylethyl)-4-nitrothiophene-2-sulfonamide
CID 80742232
5-chloro-N-(6-methylheptan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80736166
2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-N-propylpropanamide
CID 112729900
2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103108335
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
(2S)-2-[(5-chloro-4-nitrothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 107824052
5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
CID 80730755
5-chloro-4-nitro-N-(1-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 80742301
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide?
The IUPAC name of 5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide (CID 80741832) is 5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide is CCC(CC)NS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)s1.
What is the InChIKey of 5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide?
The InChIKey is OEFHJRNFXIBGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4S2/c1-3-6(4-2)11-18(15,16)8-5-7(12(13)14)9(10)17-8/h5-6,11H,3-4H2,1-2H3.
What are the key properties of 5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide?
5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide has a molecular weight of 312.80 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide is sourced from PubChem (CID 80741832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).