N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide

C20H22ClNO4S — CID 3813701

IUPACN-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Oc1ccccc1Cl)C(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H22ClNO4S/c1-15(26-19-10-6-5-9-18(19)21)20(23)22(13-16-7-3-2-4-8-16)17-11-12-27(24,25)14-17/h2-10,15,17H,11-14H2,1H3
InChIKeyKMTCAMHOWJJPFH-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.32
Rot. Bonds6

About N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide

N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 3813701) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID3813701
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC NameN-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(Oc1ccccc1Cl)C(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H22ClNO4S/c1-15(26-19-10-6-5-9-18(19)21)20(23)22(13-16-7-3-2-4-8-16)17-11-12-27(24,25)14-17/h2-10,15,17H,11-14H2,1H3
InChIKeyKMTCAMHOWJJPFH-UHFFFAOYSA-N
XLogP3.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenoxy)-N-[[4-(2,4-dichlorophenyl)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 18818114
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(3-methoxypropyl)propanamide
CID 71942674
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3508675
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 3344644
(2S)-N-[(2-chlorophenyl)methyl]-2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 41065086
(2R)-N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 7499253
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4220003
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
CID 4526719
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 35526603
2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3348141
N-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 45132732

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 3813701) is N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide is CC(Oc1ccccc1Cl)C(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is KMTCAMHOWJJPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-15(26-19-10-6-5-9-18(19)21)20(23)22(13-16-7-3-2-4-8-16)17-11-12-27(24,25)14-17/h2-10,15,17H,11-14H2,1H3.
What are the key properties of N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 407.92 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 3813701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).