3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide

C15H23NO4S2 — CID 71787324

IUPAC3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide
SMILESCSCCC(C)(O)CNC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H23NO4S2/c1-15(18,9-10-21-2)12-16-14(17)8-11-22(19,20)13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3,(H,16,17)
InChIKeyBJJOXEHXDYESPZ-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.47
Rot. Bonds9

About 3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide

3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide (PubChem CID 71787324) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide
PubChem CID71787324
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Name3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide
SMILESCSCCC(C)(O)CNC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H23NO4S2/c1-15(18,9-10-21-2)12-16-14(17)8-11-22(19,20)13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3,(H,16,17)
InChIKeyBJJOXEHXDYESPZ-UHFFFAOYSA-N
XLogP1.47
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 24816510
CID 24816510
CID 24816512
CID 24816512
CID 24816511
CID 24816511
CID 4683894
CID 4683894
CID 2765506
CID 2765506
CID 71787191
CID 71787191
CID 52992759
CID 52992759
CID 95984351
CID 95984351
CID 97414638
CID 97414638
CID 47156955
CID 47156955
CID 123548416
CID 123548416
CID 285631
CID 285631

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide (CID 71787324) is 3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide is CSCCC(C)(O)CNC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide?
The InChIKey is BJJOXEHXDYESPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-15(18,9-10-21-2)12-16-14(17)8-11-22(19,20)13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3,(H,16,17).
What are the key properties of 3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide?
3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide has a molecular weight of 345.49 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)propanamide is sourced from PubChem (CID 71787324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).