3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide

C15H19N3O4S2 — CID 133412834

IUPAC3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide
SMILESCCc1sc(C(C)Nc2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)cc1C
InChIInChI=1S/C15H19N3O4S2/c1-4-14-9(2)5-15(23-14)10(3)17-11-6-12(18(19)20)8-13(7-11)24(16,21)22/h5-8,10,17H,4H2,1-3H3,(H2,16,21,22)
InChIKeyCWVFYTCWFVLAJM-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.35
Rot. Bonds6

About 3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide

3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide (PubChem CID 133412834) has the molecular formula C15H19N3O4S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide
PubChem CID133412834
Molecular FormulaC15H19N3O4S2
Molecular Weight369.47 g/mol
Exact Mass369.08
IUPAC Name3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide
SMILESCCc1sc(C(C)Nc2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)cc1C
InChIInChI=1S/C15H19N3O4S2/c1-4-14-9(2)5-15(23-14)10(3)17-11-6-12(18(19)20)8-13(7-11)24(16,21)22/h5-8,10,17H,4H2,1-3H3,(H2,16,21,22)
InChIKeyCWVFYTCWFVLAJM-UHFFFAOYSA-N
XLogP3.35
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.35
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

2-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-1,3-thiazole-5-sulfonamide
CID 133412840
N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133412806
3-[1-(4-nitroanilino)ethyl]benzenesulfonamide
CID 78814728
N-butan-2-yl-3-nitro-5-sulfamoylbenzamide
CID 65373821
3-hydrazinyl-5-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 80907046
[4-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133412746
3-fluoro-N-[1-(3-methylthiophen-2-yl)ethyl]-5-nitroaniline
CID 107334483
3-[(3-hydroxy-3-phenylbutyl)amino]-5-nitrobenzenesulfonamide
CID 133495857
3-ethynyl-5-nitrobenzenesulfonamide
CID 139535214
N-[1-(5-ethylthiophen-2-yl)ethyl]-2-methyl-5-nitroaniline
CID 61334760
4-(5-hydroxyhexan-3-ylamino)-3,5-dinitrobenzenesulfonamide
CID 21320411
3-fluoro-5-nitro-N-pentan-3-ylaniline
CID 60875735

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide?
The IUPAC name of 3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide (CID 133412834) is 3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide is CCc1sc(C(C)Nc2cc([N+](=O)[O-])cc(S(N)(=O)=O)c2)cc1C.
What is the InChIKey of 3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide?
The InChIKey is CWVFYTCWFVLAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S2/c1-4-14-9(2)5-15(23-14)10(3)17-11-6-12(18(19)20)8-13(7-11)24(16,21)22/h5-8,10,17H,4H2,1-3H3,(H2,16,21,22).
What are the key properties of 3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide?
3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide has a molecular weight of 369.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-ethyl-4-methylthiophen-2-yl)ethylamino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 133412834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).