3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide

C12H21N3O3S2 — CID 106154783

IUPAC3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(C)C(CO)SC)c(N)c1
InChIInChI=1S/C12H21N3O3S2/c1-8(12(7-16)19-3)15-11-5-4-9(6-10(11)13)20(17,18)14-2/h4-6,8,12,14-16H,7,13H2,1-3H3
InChIKeyIVLJQRZWYDXCQR-UHFFFAOYSA-N
MW319.45 g/mol
LogP0.70
Rot. Bonds7

About 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide

3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide (PubChem CID 106154783) has the molecular formula C12H21N3O3S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
PubChem CID106154783
Molecular FormulaC12H21N3O3S2
Molecular Weight319.45 g/mol
Exact Mass319.10
IUPAC Name3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(NC(C)C(CO)SC)c(N)c1
InChIInChI=1S/C12H21N3O3S2/c1-8(12(7-16)19-3)15-11-5-4-9(6-10(11)13)20(17,18)14-2/h4-6,8,12,14-16H,7,13H2,1-3H3
InChIKeyIVLJQRZWYDXCQR-UHFFFAOYSA-N
XLogP0.70
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide
CID 106154972
3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide
CID 65310174
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
CID 106158902
3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol
CID 106154806
3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153557
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide
CID 106155281
3-amino-N-methyl-4-(6-methylheptan-2-ylamino)benzenesulfonamide
CID 61469173
3-amino-4-(tert-butylamino)-N-methylbenzenesulfonamide
CID 43449158
3-amino-5-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzenesulfonamide
CID 106153506
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 54935258
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzenesulfonamide
CID 115358102
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzenesulfonamide
CID 62498772

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide (CID 106154783) is 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(NC(C)C(CO)SC)c(N)c1.
What is the InChIKey of 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide?
The InChIKey is IVLJQRZWYDXCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S2/c1-8(12(7-16)19-3)15-11-5-4-9(6-10(11)13)20(17,18)14-2/h4-6,8,12,14-16H,7,13H2,1-3H3.
What are the key properties of 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide?
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide has a molecular weight of 319.45 g/mol, XLogP of 0.70, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 106154783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).