N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide

C12H21N3O4S2 — CID 80730735

IUPACN-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)N(CC)C(C)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H21N3O4S2/c1-5-9(4)14(7-3)21(18,19)11-8-10(15(16)17)12(20-11)13-6-2/h8-9,13H,5-7H2,1-4H3
InChIKeyQKHKMFXJNABGQM-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.90
Rot. Bonds8

About N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide

N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide (PubChem CID 80730735) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
PubChem CID80730735
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC NameN-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
SMILESCCNc1sc(S(=O)(=O)N(CC)C(C)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C12H21N3O4S2/c1-5-9(4)14(7-3)21(18,19)11-8-10(15(16)17)12(20-11)13-6-2/h8-9,13H,5-7H2,1-4H3
InChIKeyQKHKMFXJNABGQM-UHFFFAOYSA-N
XLogP2.90
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
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-methyl-4-nitro-N-pentan-3-ylthiophene-2-sulfonamide
CID 80730747
5-(ethylamino)-N-methyl-N-(2-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80730931
N-ethyl-5-(ethylamino)-4-nitro-N-propylthiophene-2-sulfonamide
CID 80746350
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-(ethylamino)-N-hexan-3-yl-4-nitrothiophene-2-sulfonamide
CID 80730755
N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide
CID 62144304
5-(ethylamino)-4-nitro-N-phenylthiophene-2-sulfonamide
CID 80744740
5-(ethylamino)-4-nitro-N-(1,3,4-thiadiazol-2-yl)thiophene-2-sulfonamide
CID 80747085
N-(2-hydroxypropyl)-N-methyl-4-nitro-5-(propylamino)thiophene-2-sulfonamide
CID 80731238
5-(ethylamino)-N-morpholin-4-yl-4-nitrothiophene-2-sulfonamide
CID 83016233
5-(ethylamino)-N-(2-methylsulfanylethyl)-4-nitrothiophene-2-sulfonamide
CID 80746711

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide?
The IUPAC name of N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide (CID 80730735) is N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide is CCNc1sc(S(=O)(=O)N(CC)C(C)CC)cc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide?
The InChIKey is QKHKMFXJNABGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-5-9(4)14(7-3)21(18,19)11-8-10(15(16)17)12(20-11)13-6-2/h8-9,13H,5-7H2,1-4H3.
What are the key properties of N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide?
N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide has a molecular weight of 335.45 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80730735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).