2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide

C21H27N3O3S2 — CID 175980645

IUPAC2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc2nc(C[C@@H](O)[C@@H](N)Cc3ccccc3)sc2c1
InChIInChI=1S/C21H27N3O3S2/c1-14(2)13-23-29(26,27)16-8-9-18-20(11-16)28-21(24-18)12-19(25)17(22)10-15-6-4-3-5-7-15/h3-9,11,14,17,19,23,25H,10,12-13,22H2,1-2H3/t17-,19+/m0/s1
InChIKeyQSVVXCJPZODMLX-PKOBYXMFSA-N
MW433.60 g/mol
LogP2.70
Rot. Bonds9

About 2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide

2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide (PubChem CID 175980645) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
PubChem CID175980645
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc2nc(C[C@@H](O)[C@@H](N)Cc3ccccc3)sc2c1
InChIInChI=1S/C21H27N3O3S2/c1-14(2)13-23-29(26,27)16-8-9-18-20(11-16)28-21(24-18)12-19(25)17(22)10-15-6-4-3-5-7-15/h3-9,11,14,17,19,23,25H,10,12-13,22H2,1-2H3/t17-,19+/m0/s1
InChIKeyQSVVXCJPZODMLX-PKOBYXMFSA-N
XLogP2.70
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane
CID 159970171
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]-2-phenylacetamide
CID 4080204
N-benzyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6624557
2,6-bis(2-methylpropyl)-1,3-benzothiazole
CID 58138489
N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 158421648
N-benzyl-N-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6620438
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
1,3-oxazol-5-ylmethyl N-[3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10031274
N-[(2S)-2-hydroxy-3-phenylpropyl]-1H-indazole-6-sulfonamide
CID 97239288
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520110
2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide
CID 23603157
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide (CID 175980645) is 2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide is CC(C)CNS(=O)(=O)c1ccc2nc(C[C@@H](O)[C@@H](N)Cc3ccccc3)sc2c1.
What is the InChIKey of 2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?
The InChIKey is QSVVXCJPZODMLX-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-14(2)13-23-29(26,27)16-8-9-18-20(11-16)28-21(24-18)12-19(25)17(22)10-15-6-4-3-5-7-15/h3-9,11,14,17,19,23,25H,10,12-13,22H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of 2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide?
2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide has a molecular weight of 433.60 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 175980645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).