4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide

C12H20N2O3S2 — CID 82901550

IUPAC4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide
SMILESCC(CCO)Sc1cc(S(=O)(=O)N(C)C)ccc1N
InChIInChI=1S/C12H20N2O3S2/c1-9(6-7-15)18-12-8-10(4-5-11(12)13)19(16,17)14(2)3/h4-5,8-9,15H,6-7,13H2,1-3H3
InChIKeyAXMVAEDPTNEBSX-UHFFFAOYSA-N
MW304.44 g/mol
LogP1.38
Rot. Bonds6

About 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide

4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide (PubChem CID 82901550) has the molecular formula C12H20N2O3S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide
PubChem CID82901550
Molecular FormulaC12H20N2O3S2
Molecular Weight304.44 g/mol
Exact Mass304.09
IUPAC Name4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide
SMILESCC(CCO)Sc1cc(S(=O)(=O)N(C)C)ccc1N
InChIInChI=1S/C12H20N2O3S2/c1-9(6-7-15)18-12-8-10(4-5-11(12)13)19(16,17)14(2)3/h4-5,8-9,15H,6-7,13H2,1-3H3
InChIKeyAXMVAEDPTNEBSX-UHFFFAOYSA-N
XLogP1.38
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 51.38
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-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide
CID 82901625
5-(dimethylsulfamoyl)-2-(4-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 66104601
4-amino-3-(3-hydroxypropylsulfanyl)-N,N-dimethylbenzenesulfonamide
CID 82900541
4-amino-3-tert-butylsulfanyl-N,N-dimethylbenzenesulfonamide
CID 82900902
4-amino-3-[(2-ethyl-4-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 82902467
4-amino-3-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 82899068
4-amino-3-(3-hydroxypropoxy)-N,N-dimethylbenzenesulfonamide
CID 82901321
4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 115701984
4-amino-3-hydroxy-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 3024163
3-amino-4-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzamide
CID 82989699
4-[(4-hydroxy-2-methylbutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 66107751
2-amino-4-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide
CID 79462801

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide (CID 82901550) is 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide is CC(CCO)Sc1cc(S(=O)(=O)N(C)C)ccc1N.
What is the InChIKey of 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is AXMVAEDPTNEBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S2/c1-9(6-7-15)18-12-8-10(4-5-11(12)13)19(16,17)14(2)3/h4-5,8-9,15H,6-7,13H2,1-3H3.
What are the key properties of 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide?
4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 304.44 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 82901550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).