N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide

C11H19N3O5S2 — CID 80731435

IUPACN-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)NC(C)COCC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H19N3O5S2/c1-4-12-11-9(14(15)16)6-10(20-11)21(17,18)13-8(3)7-19-5-2/h6,8,12-13H,4-5,7H2,1-3H3
InChIKeyWFLBXRPDFWMWPD-UHFFFAOYSA-N
MW337.42 g/mol
LogP1.79
Rot. Bonds9

About N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide

N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide (PubChem CID 80731435) has the molecular formula C11H19N3O5S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
PubChem CID80731435
Molecular FormulaC11H19N3O5S2
Molecular Weight337.42 g/mol
Exact Mass337.08
IUPAC NameN-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)NC(C)COCC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H19N3O5S2/c1-4-12-11-9(14(15)16)6-10(20-11)21(17,18)13-8(3)7-19-5-2/h6,8,12-13H,4-5,7H2,1-3H3
InChIKeyWFLBXRPDFWMWPD-UHFFFAOYSA-N
XLogP1.79
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-N-(1-ethoxypropan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80747699
5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80746591
5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
CID 80730755
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992
N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80730735
5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
CID 80744740
N-cyclopentyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80746261
5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746711
5-(ethylamino)-N-methyl-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80730747
3-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]propanamide
CID 80747104
5-(ethylamino)-N-methyl-N-(2-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80730931
5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80731137

Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide (CID 80731435) is N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide is CCNc1sc(S(=O)(=O)NC(C)COCC)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide?
The InChIKey is WFLBXRPDFWMWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O5S2/c1-4-12-11-9(14(15)16)6-10(20-11)21(17,18)13-8(3)7-19-5-2/h6,8,12-13H,4-5,7H2,1-3H3.
What are the key properties of N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide?
N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide has a molecular weight of 337.42 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80731435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).