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

C21H27N3O3S2 — CID 57268999

IUPAC2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide
SMILESCC(C)CN(C[C@H](O)CCc1ccccc1)S(=O)(=O)c1cccc2sc(N)nc12
InChIInChI=1S/C21H27N3O3S2/c1-15(2)13-24(14-17(25)12-11-16-7-4-3-5-8-16)29(26,27)19-10-6-9-18-20(19)23-21(22)28-18/h3-10,15,17,25H,11-14H2,1-2H3,(H2,22,23)/t17-/m1/s1
InChIKeyASKFSRBWQKDXOL-QGZVFWFLSA-N
MW433.60 g/mol
LogP3.52
Rot. Bonds9

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

2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide (PubChem CID 57268999) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide
PubChem CID57268999
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide
SMILESCC(C)CN(C[C@H](O)CCc1ccccc1)S(=O)(=O)c1cccc2sc(N)nc12
InChIInChI=1S/C21H27N3O3S2/c1-15(2)13-24(14-17(25)12-11-16-7-4-3-5-8-16)29(26,27)19-10-6-9-18-20(19)23-21(22)28-18/h3-10,15,17,25H,11-14H2,1-2H3,(H2,22,23)/t17-/m1/s1
InChIKeyASKFSRBWQKDXOL-QGZVFWFLSA-N
XLogP3.52
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 174568827
4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 71231578
N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide
CID 123646049
3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
CID 90760193
(2S)-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethyl-2-[[2-(2-phenylpropan-2-ylamino)acetyl]amino]butanamide
CID 10259420
2-hydrazinyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 61377131
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
N-(furan-2-ylmethyl)-2-[2-methylpropyl(quinolin-8-ylsulfonyl)amino]-N-(2-phenylethyl)acetamide
CID 3953201
3-amino-N-(1-deuterio-2-methylpropyl)-2-(2-hydroxy-4-phenylbutyl)benzenesulfonamide
CID 151700854
3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 18731934
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
benzyl N-[[(2R)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)amino]carbamate
CID 54417700

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of 2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide (CID 57268999) is 2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for 2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for 2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide is CC(C)CN(C[C@H](O)CCc1ccccc1)S(=O)(=O)c1cccc2sc(N)nc12.
What is the InChIKey of 2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide?
The InChIKey is ASKFSRBWQKDXOL-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-15(2)13-24(14-17(25)12-11-16-7-4-3-5-8-16)29(26,27)19-10-6-9-18-20(19)23-21(22)28-18/h3-10,15,17,25H,11-14H2,1-2H3,(H2,22,23)/t17-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide?
2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide has a molecular weight of 433.60 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 57268999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).