4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

C18H21NO3S — CID 2938353

IUPAC4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-14-4-6-15(7-5-14)16-8-10-18(11-9-16)23(20,21)19-13-17-3-2-12-22-17/h4-11,17,19H,2-3,12-13H2,1H3
InChIKeyIHDJVVALCJTMHL-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.12
Rot. Bonds5

About 4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 2938353) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID2938353
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-14-4-6-15(7-5-14)16-8-10-18(11-9-16)23(20,21)19-13-17-3-2-12-22-17/h4-11,17,19H,2-3,12-13H2,1H3
InChIKeyIHDJVVALCJTMHL-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 2938353) is 4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is Cc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is IHDJVVALCJTMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-4-6-15(7-5-14)16-8-10-18(11-9-16)23(20,21)19-13-17-3-2-12-22-17/h4-11,17,19H,2-3,12-13H2,1H3.
What are the key properties of 4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 2938353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).