2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate

C17H19NO4S — CID 23551022

IUPAC2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCCS(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H19NO4S/c1-13-8-9-16(14(2)12-13)18-17(19)22-10-11-23(20,21)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,18,19)
InChIKeyAAZXITFZQNESKD-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.33
Rot. Bonds5

About 2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate

2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate (PubChem CID 23551022) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate
PubChem CID23551022
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate
SMILESCc1ccc(NC(=O)OCCS(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C17H19NO4S/c1-13-8-9-16(14(2)12-13)18-17(19)22-10-11-23(20,21)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,18,19)
InChIKeyAAZXITFZQNESKD-UHFFFAOYSA-N
XLogP3.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate?
The IUPAC name of 2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate (CID 23551022) is 2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate.
What is the SMILES notation for 2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate?
The canonical SMILES for 2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate is Cc1ccc(NC(=O)OCCS(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of 2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate?
The InChIKey is AAZXITFZQNESKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-13-8-9-16(14(2)12-13)18-17(19)22-10-11-23(20,21)15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3,(H,18,19).
What are the key properties of 2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate?
2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate has a molecular weight of 333.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate is sourced from PubChem (CID 23551022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).