4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide

C12H20N2O3S2 — CID 82901263

IUPAC4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(SCC(C)CO)c1
InChIInChI=1S/C12H20N2O3S2/c1-3-14-19(16,17)10-4-5-11(13)12(6-10)18-8-9(2)7-15/h4-6,9,14-15H,3,7-8,13H2,1-2H3
InChIKeyNJNYMXAUSZSEMW-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.29
Rot. Bonds7

About 4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide

4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide (PubChem CID 82901263) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide
PubChem CID82901263
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(SCC(C)CO)c1
InChIInChI=1S/C12H20N2O3S2/c1-3-14-19(16,17)10-4-5-11(13)12(6-10)18-8-9(2)7-15/h4-6,9,14-15H,3,7-8,13H2,1-2H3
InChIKeyNJNYMXAUSZSEMW-UHFFFAOYSA-N
XLogP1.29
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-ethyl-3-(3-hydroxypropylsulfanyl)benzenesulfonamide
CID 82901626
4-amino-N-ethyl-3-hydroxybenzenesulfonamide
CID 82901390
4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide
CID 82902678
3-amino-N-ethyl-4-hydroxybenzenesulfonamide;hydrochloride
CID 53432788
4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide
CID 82901758
4-amino-3-(2-hydroxyethylsulfanyl)-N-methylbenzenesulfonamide
CID 82901119
2-amino-5-(ethylsulfamoyl)benzamide
CID 82478029
4-amino-N-ethyl-3-(5-hydroxypentan-2-ylamino)benzenesulfonamide
CID 82901521
4-amino-N-ethyl-3-(3-methylbutan-2-yloxy)benzenesulfonamide
CID 82901044
4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide
CID 107845638
4-amino-N-ethyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)benzenesulfonamide
CID 82901187
4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide
CID 82902204

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide?
The IUPAC name of 4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide (CID 82901263) is 4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(N)c(SCC(C)CO)c1.
What is the InChIKey of 4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide?
The InChIKey is NJNYMXAUSZSEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-3-14-19(16,17)10-4-5-11(13)12(6-10)18-8-9(2)7-15/h4-6,9,14-15H,3,7-8,13H2,1-2H3.
What are the key properties of 4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide?
4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide has a molecular weight of 304.44 g/mol, XLogP of 1.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide is sourced from PubChem (CID 82901263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).