3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide

C15H21NO4S — CID 2974815

IUPAC3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)NCC1CCCO1
InChIInChI=1S/C15H21NO4S/c17-15(16-11-14-7-4-9-20-14)8-10-21(18,19)12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,16,17)
InChIKeyOAPXWPYNAJBJFE-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.29
Rot. Bonds7

About 3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide

3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 2974815) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide
PubChem CID2974815
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)NCC1CCCO1
InChIInChI=1S/C15H21NO4S/c17-15(16-11-14-7-4-9-20-14)8-10-21(18,19)12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,16,17)
InChIKeyOAPXWPYNAJBJFE-UHFFFAOYSA-N
XLogP1.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide (CID 2974815) is 3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide is O=C(CCS(=O)(=O)Cc1ccccc1)NCC1CCCO1.
What is the InChIKey of 3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is OAPXWPYNAJBJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c17-15(16-11-14-7-4-9-20-14)8-10-21(18,19)12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2,(H,16,17).
What are the key properties of 3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide?
3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 311.40 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 2974815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).