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

C11H19N3O3S2 — CID 106154972

IUPAC3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide
SMILESCSC(CO)C(C)Nc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C11H19N3O3S2/c1-7(11(6-15)18-2)14-10-4-3-8(5-9(10)12)19(13,16)17/h3-5,7,11,14-15H,6,12H2,1-2H3,(H2,13,16,17)
InChIKeyIWHZRYBLRBBSJK-UHFFFAOYSA-N
MW305.43 g/mol
LogP0.44
Rot. Bonds6

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

3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide (PubChem CID 106154972) has the molecular formula C11H19N3O3S2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide
PubChem CID106154972
Molecular FormulaC11H19N3O3S2
Molecular Weight305.43 g/mol
Exact Mass305.09
IUPAC Name3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide
SMILESCSC(CO)C(C)Nc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C11H19N3O3S2/c1-7(11(6-15)18-2)14-10-4-3-8(5-9(10)12)19(13,16)17/h3-5,7,11,14-15H,6,12H2,1-2H3,(H2,13,16,17)
InChIKeyIWHZRYBLRBBSJK-UHFFFAOYSA-N
XLogP0.44
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 50.44
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]-N-methylbenzenesulfonamide
CID 106154783
3-amino-4-(propan-2-ylamino)benzenesulfonamide
CID 43153415
3-(2-amino-4-iodoanilino)-2-methylsulfanylbutan-1-ol
CID 106154806
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N,N-dimethylbenzamide
CID 106155281
3-amino-4-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 43372059
3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide
CID 54954455
3-amino-4-chloro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106153557
3-amino-4-(2,3-dimethylbutylamino)benzenesulfonamide
CID 64568212
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
CID 106158902
3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide
CID 65310174
3-[4-amino-2-(trifluoromethyl)anilino]-2-methylsulfanylbutan-1-ol
CID 106155075
3-(2-amino-4-chloro-5-fluoroanilino)-2-methylsulfanylbutan-1-ol
CID 114151064

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide (CID 106154972) is 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide is CSC(CO)C(C)Nc1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide?
The InChIKey is IWHZRYBLRBBSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3S2/c1-7(11(6-15)18-2)14-10-4-3-8(5-9(10)12)19(13,16)17/h3-5,7,11,14-15H,6,12H2,1-2H3,(H2,13,16,17).
What are the key properties of 3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide?
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide has a molecular weight of 305.43 g/mol, XLogP of 0.44, 6 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]benzenesulfonamide is sourced from PubChem (CID 106154972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).