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

C11H19N3O4S2 — CID 80746591

IUPAC5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)NC(C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H19N3O4S2/c1-5-12-11-9(14(15)16)6-10(19-11)20(17,18)13-8(4)7(2)3/h6-8,12-13H,5H2,1-4H3
InChIKeyNFAQMIAPUQEVJU-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.41
Rot. Bonds7

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

5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80746591) has the molecular formula C11H19N3O4S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
PubChem CID80746591
Molecular FormulaC11H19N3O4S2
Molecular Weight321.42 g/mol
Exact Mass321.08
IUPAC Name5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)NC(C)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H19N3O4S2/c1-5-12-11-9(14(15)16)6-10(19-11)20(17,18)13-8(4)7(2)3/h6-8,12-13H,5H2,1-4H3
InChIKeyNFAQMIAPUQEVJU-UHFFFAOYSA-N
XLogP2.41
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.41
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-hydrazinyl-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80741993
N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80731435
5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
CID 80730755
5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
CID 80744740
N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80730735
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
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
3-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]propanamide
CID 80747104
5-(methylamino)-4-nitro-N-pentan-2-ylthiophene-2-sulfonamide
CID 80746992

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide (CID 80746591) is 5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide is CCNc1sc(S(=O)(=O)NC(C)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is NFAQMIAPUQEVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S2/c1-5-12-11-9(14(15)16)6-10(19-11)20(17,18)13-8(4)7(2)3/h6-8,12-13H,5H2,1-4H3.
What are the key properties of 5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide?
5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 321.42 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80746591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).