5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide

C12H21N3O4S2 — CID 80730755

IUPAC5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
SMILESCCCC(CC)NS(=O)(=O)c1cc([N+](=O)[O-])c(NCC)s1
InChIInChI=1S/C12H21N3O4S2/c1-4-7-9(5-2)14-21(18,19)11-8-10(15(16)17)12(20-11)13-6-3/h8-9,13-14H,4-7H2,1-3H3
InChIKeyVKWLDCJEGLPOLW-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.95
Rot. Bonds9

About 5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide

5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide (PubChem CID 80730755) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
PubChem CID80730755
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
SMILESCCCC(CC)NS(=O)(=O)c1cc([N+](=O)[O-])c(NCC)s1
InChIInChI=1S/C12H21N3O4S2/c1-4-7-9(5-2)14-21(18,19)11-8-10(15(16)17)12(20-11)13-6-3/h8-9,13-14H,4-7H2,1-3H3
InChIKeyVKWLDCJEGLPOLW-UHFFFAOYSA-N
XLogP2.95
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.95
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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Related Compounds

5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80746591
N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80731435
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992
N-cyclopentyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80746261
5-chloro-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80741832
5-(ethylamino)-N-methyl-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80730747
5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
CID 80744740
N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80730735
5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746711
N-ethyl-5-(ethylamino)-4-nitro-N-propylthiophene-2-sulfonamide
CID 80746350
3-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]propanamide
CID 80747104
5-(ethylamino)-N-methyl-N-(2-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80730931

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide (CID 80730755) is 5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide is CCCC(CC)NS(=O)(=O)c1cc([N+](=O)[O-])c(NCC)s1.
What is the InChIKey of 5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide?
The InChIKey is VKWLDCJEGLPOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-4-7-9(5-2)14-21(18,19)11-8-10(15(16)17)12(20-11)13-6-3/h8-9,13-14H,4-7H2,1-3H3.
What are the key properties of 5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide?
5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide has a molecular weight of 335.45 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80730755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).