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

C21H24ClNO4S — CID 3508675

IUPACN-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCc1cc(OC(C)C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C21H24ClNO4S/c1-15-12-19(8-9-20(15)22)27-16(2)21(24)23(13-17-6-4-3-5-7-17)18-10-11-28(25,26)14-18/h3-9,12,16,18H,10-11,13-14H2,1-2H3
InChIKeyONUSYDWYTKMDCD-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.63
Rot. Bonds6

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

N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 3508675) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound NameN-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID3508675
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC NameN-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCc1cc(OC(C)C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)ccc1Cl
InChIInChI=1S/C21H24ClNO4S/c1-15-12-19(8-9-20(15)22)27-16(2)21(24)23(13-17-6-4-3-5-7-17)18-10-11-28(25,26)14-18/h3-9,12,16,18H,10-11,13-14H2,1-2H3
InChIKeyONUSYDWYTKMDCD-UHFFFAOYSA-N
XLogP3.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3813701
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 6586285
(2R)-2-(3,4-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]propanamide
CID 7688544
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 18818033
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 27316933
(2R)-N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 7499253
2-(4-tert-butylphenoxy)-N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 3348141
2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 4220003
2-(4-chloro-3,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)propanamide
CID 3361080
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 3344644
N-benzyl-2-(4-chloro-3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7493973
2-(4-chloro-3-methylphenoxy)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41079183

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 3508675) is N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide is Cc1cc(OC(C)C(=O)N(Cc2ccccc2)C2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is ONUSYDWYTKMDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-15-12-19(8-9-20(15)22)27-16(2)21(24)23(13-17-6-4-3-5-7-17)18-10-11-28(25,26)14-18/h3-9,12,16,18H,10-11,13-14H2,1-2H3.
What are the key properties of N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide?
N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 421.95 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 3508675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).