5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide

C16H27NO4S — CID 97071037

IUPAC5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide
SMILESCOC[C@H](CCO)NS(=O)(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C16H27NO4S/c1-12-6-7-13(16(2,3)4)10-15(12)22(19,20)17-14(8-9-18)11-21-5/h6-7,10,14,17-18H,8-9,11H2,1-5H3/t14-/m0/s1
InChIKeyNEDYPSWQTVAGBY-AWEZNQCLSA-N
MW329.46 g/mol
LogP1.97
Rot. Bonds7

About 5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide

5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 97071037) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is 5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide
PubChem CID97071037
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Name5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide
SMILESCOC[C@H](CCO)NS(=O)(=O)c1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C16H27NO4S/c1-12-6-7-13(16(2,3)4)10-15(12)22(19,20)17-14(8-9-18)11-21-5/h6-7,10,14,17-18H,8-9,11H2,1-5H3/t14-/m0/s1
InChIKeyNEDYPSWQTVAGBY-AWEZNQCLSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 106155850
5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide
CID 78967386
N-(4-hydroxy-1-methoxybutan-2-yl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 113346258
(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid
CID 78972782
2-amino-4-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)benzenesulfonamide
CID 106152688
2-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzenesulfonamide
CID 106156998
N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylpropane-2-sulfonamide
CID 106156919
N-(1-hydroxy-4-methoxybutan-2-yl)-2-methylbenzenesulfonamide
CID 114211608
3-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)benzenesulfonamide
CID 103887495
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate
CID 78907308
4-bromo-2,6-dichloro-N-(4-hydroxy-1-methoxybutan-2-yl)benzenesulfonamide
CID 103861314
2-cyano-N-(4-hydroxy-1-methoxybutan-2-yl)pyridine-3-sulfonamide
CID 106546616

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide (CID 97071037) is 5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide is COC[C@H](CCO)NS(=O)(=O)c1cc(C(C)(C)C)ccc1C.
What is the InChIKey of 5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is NEDYPSWQTVAGBY-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-12-6-7-13(16(2,3)4)10-15(12)22(19,20)17-14(8-9-18)11-21-5/h6-7,10,14,17-18H,8-9,11H2,1-5H3/t14-/m0/s1.
What are the key properties of 5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide?
5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 329.46 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 97071037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).