5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide

C12H13N3O4S2 — CID 80744740

IUPAC5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S2/c1-2-13-12-10(15(16)17)8-11(20-12)21(18,19)14-9-6-4-3-5-7-9/h3-8,13-14H,2H2,1H3
InChIKeyRSKPVLVQHGMWLC-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.89
Rot. Bonds6

About 5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide

5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide (PubChem CID 80744740) has the molecular formula C12H13N3O4S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
PubChem CID80744740
Molecular FormulaC12H13N3O4S2
Molecular Weight327.39 g/mol
Exact Mass327.03
IUPAC Name5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O4S2/c1-2-13-12-10(15(16)17)8-11(20-12)21(18,19)14-9-6-4-3-5-7-9/h3-8,13-14H,2H2,1H3
InChIKeyRSKPVLVQHGMWLC-UHFFFAOYSA-N
XLogP2.89
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.89
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)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide
CID 80747085
5-(ethylamino)-N-(3-methylbutan-2-yl)-4-nitrothiophene-2-sulfonamide
CID 80746591
5-(ethylamino)-4-nitro-N-(3,3,3-trifluoropropyl)thiophene-2-sulfonamide
CID 80731137
5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746711
N-cyclopentyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80746261
3-[[5-(ethylamino)-4-nitrothiophen-2-yl]sulfonylamino]propanamide
CID 80747104
5-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
CID 80730755
5-(ethylamino)-N-morpholin-4-yl-4-nitrothiophene-2-sulfonamide
CID 83016233
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-hydrazinyl-N-(3-methylphenyl)-4-nitrothiophene-2-sulfonamide
CID 80735593
N-(1-ethoxypropan-2-yl)-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80731435

Frequently Asked Questions

What is the IUPAC name of 5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide?
The IUPAC name of 5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide (CID 80744740) is 5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide.
What is the SMILES notation for 5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide?
The canonical SMILES for 5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide is CCNc1sc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide?
The InChIKey is RSKPVLVQHGMWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S2/c1-2-13-12-10(15(16)17)8-11(20-12)21(18,19)14-9-6-4-3-5-7-9/h3-8,13-14H,2H2,1H3.
What are the key properties of 5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide?
5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide has a molecular weight of 327.39 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide is sourced from PubChem (CID 80744740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).