4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide

C15H27N3O3S — CID 122387466

IUPAC4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide
SMILESCC(C)[C@@H](CO)N(C)C[C@@H](C)NS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C15H27N3O3S/c1-11(2)15(10-19)18(4)9-12(3)17-22(20,21)14-7-5-13(16)6-8-14/h5-8,11-12,15,17,19H,9-10,16H2,1-4H3/t12-,15-/m1/s1
InChIKeyOMQREANCCSAOAU-IUODEOHRSA-N
MW329.47 g/mol
LogP0.88
Rot. Bonds8

About 4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide

4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide (PubChem CID 122387466) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is 4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide
PubChem CID122387466
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Name4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide
SMILESCC(C)[C@@H](CO)N(C)C[C@@H](C)NS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C15H27N3O3S/c1-11(2)15(10-19)18(4)9-12(3)17-22(20,21)14-7-5-13(16)6-8-14/h5-8,11-12,15,17,19H,9-10,16H2,1-4H3/t12-,15-/m1/s1
InChIKeyOMQREANCCSAOAU-IUODEOHRSA-N
XLogP0.88
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

4-amino-N-(1-hydroxy-3-methoxypropan-2-yl)benzenesulfonamide
CID 114094501
4-(2-aminoethyl)-N-[1-(dimethylamino)propan-2-yl]benzenesulfonamide
CID 82945013
4-amino-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65036872
4-amino-N-(4-methylpent-1-yn-3-yl)benzenesulfonamide
CID 114201971
4-amino-N-octan-2-ylbenzenesulfonamide
CID 61476612
4-tert-butyl-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 39086808
4-amino-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 104600082
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805
5-[1-(dimethylamino)propan-2-ylsulfamoyl]-2-hydroxybenzoic acid
CID 82945005
tert-butyl (2R)-2-[(4-aminophenyl)sulfonylamino]-3-methylbutanoate
CID 10496531
4-N-(4-methylpentan-2-yl)benzene-1,4-disulfonamide
CID 43372522
4-(5-amino-2-methylphenyl)-N-butan-2-ylbenzenesulfonamide
CID 110454016

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide (CID 122387466) is 4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide is CC(C)[C@@H](CO)N(C)C[C@@H](C)NS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide?
The InChIKey is OMQREANCCSAOAU-IUODEOHRSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-11(2)15(10-19)18(4)9-12(3)17-22(20,21)14-7-5-13(16)6-8-14/h5-8,11-12,15,17,19H,9-10,16H2,1-4H3/t12-,15-/m1/s1.
What are the key properties of 4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide?
4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide has a molecular weight of 329.47 g/mol, XLogP of 0.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2R)-1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]-methylamino]propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 122387466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).