4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide

C13H21N3O2S2 — CID 82898648

IUPAC4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(N(C)C2CCSC2)c1
InChIInChI=1S/C13H21N3O2S2/c1-3-15-20(17,18)11-4-5-12(14)13(8-11)16(2)10-6-7-19-9-10/h4-5,8,10,15H,3,6-7,9,14H2,1-2H3
InChIKeyZWAJLQAGYYXINK-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.51
Rot. Bonds5

About 4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide

4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide (PubChem CID 82898648) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide
PubChem CID82898648
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(N(C)C2CCSC2)c1
InChIInChI=1S/C13H21N3O2S2/c1-3-15-20(17,18)11-4-5-12(14)13(8-11)16(2)10-6-7-19-9-10/h4-5,8,10,15H,3,6-7,9,14H2,1-2H3
InChIKeyZWAJLQAGYYXINK-UHFFFAOYSA-N
XLogP1.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[cyclobutylmethyl(methyl)amino]-N-ethylbenzenesulfonamide
CID 82900867
4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine
CID 65343311
methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate
CID 82784822
4-N-methyl-4-N-(thiolan-3-yl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747275
4-amino-N-ethyl-3-hydroxybenzenesulfonamide
CID 82901390
2-[2-amino-5-(ethylsulfamoyl)-N-propan-2-ylanilino]acetamide
CID 82899245
N-ethyl-4-(thiolan-3-ylmethylamino)benzenesulfonamide
CID 107131760
4-amino-3-(1-cyclopropylpropan-2-ylamino)-N-ethylbenzenesulfonamide
CID 82900800
4-amino-3-cycloheptyloxy-N-ethylbenzenesulfonamide
CID 82902643
4-amino-3-nitro-N-(thiolan-3-ylmethyl)benzenesulfonamide
CID 107297052
4-amino-3-[2-(dimethylamino)propylamino]-N-ethylbenzenesulfonamide
CID 82900023
4-amino-N-ethyl-3-[(2-methylcyclopropyl)amino]benzenesulfonamide
CID 82900359

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide?
The IUPAC name of 4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide (CID 82898648) is 4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide is CCNS(=O)(=O)c1ccc(N)c(N(C)C2CCSC2)c1.
What is the InChIKey of 4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide?
The InChIKey is ZWAJLQAGYYXINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-3-15-20(17,18)11-4-5-12(14)13(8-11)16(2)10-6-7-19-9-10/h4-5,8,10,15H,3,6-7,9,14H2,1-2H3.
What are the key properties of 4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide?
4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide has a molecular weight of 315.46 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide is sourced from PubChem (CID 82898648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).