5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide

C9H15N3O4S3 — CID 80746711

IUPAC5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)NCCSC)cc1[N+](=O)[O-]
InChIInChI=1S/C9H15N3O4S3/c1-3-10-9-7(12(13)14)6-8(18-9)19(15,16)11-4-5-17-2/h6,10-11H,3-5H2,1-2H3
InChIKeyINSHSKNFLYABQF-UHFFFAOYSA-N
MW325.44 g/mol
LogP1.73
Rot. Bonds8

About 5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide

5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide (PubChem CID 80746711) has the molecular formula C9H15N3O4S3 and a molecular weight of 325.44 g/mol. Its IUPAC name is 5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide
PubChem CID80746711
Molecular FormulaC9H15N3O4S3
Molecular Weight325.44 g/mol
Exact Mass325.02
IUPAC Name5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)NCCSC)cc1[N+](=O)[O-]
InChIInChI=1S/C9H15N3O4S3/c1-3-10-9-7(12(13)14)6-8(18-9)19(15,16)11-4-5-17-2/h6,10-11H,3-5H2,1-2H3
InChIKeyINSHSKNFLYABQF-UHFFFAOYSA-N
XLogP1.73
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]propanamide
CID 80747104
5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80731137
N-[2-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]ethyl]acetamide
CID 80730943
N-(2-cyclopropylethyl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80747604
5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80746591
5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
CID 80744740
N-cyclopentyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80746261
5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
CID 80730755
N-[2-(methanesulfonamido)ethyl]-5-(methylamino)-4-nitrothiophene-2-sulfonamide
CID 80731405
5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide
CID 80747085
5-(ethylamino)-N-morpholin-4-yl-4-nitrothiophene-2-sulfonamide
CID 83016233
N-tert-butyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
CID 80746901

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide (CID 80746711) is 5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide is CCNc1sc(S(=O)(=O)NCCSC)cc1[N+](=O)[O-].
What is the InChIKey of 5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide?
The InChIKey is INSHSKNFLYABQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S3/c1-3-10-9-7(12(13)14)6-8(18-9)19(15,16)11-4-5-17-2/h6,10-11H,3-5H2,1-2H3.
What are the key properties of 5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide?
5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide has a molecular weight of 325.44 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80746711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).