N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide

C21H24ClNO4S — CID 3837501

IUPACN-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N(Cc2ccccc2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24ClNO4S/c1-2-12-27-19-9-7-16(8-10-19)21(24)23(18-11-13-28(25,26)15-18)14-17-5-3-4-6-20(17)22/h3-10,18H,2,11-15H2,1H3
InChIKeyOKRJXDYGFQOCJO-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.96
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide

N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide (PubChem CID 3837501) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide
PubChem CID3837501
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC NameN-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N(Cc2ccccc2Cl)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24ClNO4S/c1-2-12-27-19-9-7-16(8-10-19)21(24)23(18-11-13-28(25,26)15-18)14-17-5-3-4-6-20(17)22/h3-10,18H,2,11-15H2,1H3
InChIKeyOKRJXDYGFQOCJO-UHFFFAOYSA-N
XLogP3.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide (CID 3837501) is N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide is CCCOc1ccc(C(=O)N(Cc2ccccc2Cl)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide?
The InChIKey is OKRJXDYGFQOCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-2-12-27-19-9-7-16(8-10-19)21(24)23(18-11-13-28(25,26)15-18)14-17-5-3-4-6-20(17)22/h3-10,18H,2,11-15H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide?
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide has a molecular weight of 421.95 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-propoxybenzamide is sourced from PubChem (CID 3837501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).