3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate

C17H17NO5S — CID 3758959

IUPAC3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OC2CCOc3ccccc32)cc1
InChIInChI=1S/C17H17NO5S/c1-12-6-8-13(9-7-12)24(20,21)18-17(19)23-16-10-11-22-15-5-3-2-4-14(15)16/h2-9,16H,10-11H2,1H3,(H,18,19)
InChIKeyRYQDCXBFQJDPFZ-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.93
Rot. Bonds3

About 3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate

3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 3758959) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate
PubChem CID3758959
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)OC2CCOc3ccccc32)cc1
InChIInChI=1S/C17H17NO5S/c1-12-6-8-13(9-7-12)24(20,21)18-17(19)23-16-10-11-22-15-5-3-2-4-14(15)16/h2-9,16H,10-11H2,1H3,(H,18,19)
InChIKeyRYQDCXBFQJDPFZ-UHFFFAOYSA-N
XLogP2.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of 3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate (CID 3758959) is 3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for 3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for 3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)OC2CCOc3ccccc32)cc1.
What is the InChIKey of 3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is RYQDCXBFQJDPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-12-6-8-13(9-7-12)24(20,21)18-17(19)23-16-10-11-22-15-5-3-2-4-14(15)16/h2-9,16H,10-11H2,1H3,(H,18,19).
What are the key properties of 3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate?
3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 347.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-4-yl N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 3758959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).