2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide

C19H22ClNO5S — CID 4648444

IUPAC2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
SMILESCc1cc(OC(C)C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C19H22ClNO5S/c1-13-10-16(5-6-18(13)20)26-14(2)19(22)21(11-17-4-3-8-25-17)15-7-9-27(23,24)12-15/h3-6,8,10,14-15H,7,9,11-12H2,1-2H3
InChIKeyGBBRRTDDGCLIBU-UHFFFAOYSA-N
MW411.91 g/mol
LogP3.22
Rot. Bonds6

About 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide

2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide (PubChem CID 4648444) has the molecular formula C19H22ClNO5S and a molecular weight of 411.91 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
PubChem CID4648444
Molecular FormulaC19H22ClNO5S
Molecular Weight411.91 g/mol
Exact Mass411.09
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
SMILESCc1cc(OC(C)C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C19H22ClNO5S/c1-13-10-16(5-6-18(13)20)26-14(2)19(22)21(11-17-4-3-8-25-17)15-7-9-27(23,24)12-15/h3-6,8,10,14-15H,7,9,11-12H2,1-2H3
InChIKeyGBBRRTDDGCLIBU-UHFFFAOYSA-N
XLogP3.22
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide (CID 4648444) is 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide is Cc1cc(OC(C)C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide?
The InChIKey is GBBRRTDDGCLIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO5S/c1-13-10-16(5-6-18(13)20)26-14(2)19(22)21(11-17-4-3-8-25-17)15-7-9-27(23,24)12-15/h3-6,8,10,14-15H,7,9,11-12H2,1-2H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide?
2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide has a molecular weight of 411.91 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 4648444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).