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

C14H18ClNO3S — CID 78813337

IUPACN-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClNO3S/c1-16(9-11-3-2-4-13(15)7-11)14(17)8-12-5-6-20(18,19)10-12/h2-4,7,12H,5-6,8-10H2,1H3
InChIKeyZHHXBMPWDXDUBB-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.12
Rot. Bonds4

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

N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 78813337) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID78813337
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC NameN-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(Cc1cccc(Cl)c1)C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18ClNO3S/c1-16(9-11-3-2-4-13(15)7-11)14(17)8-12-5-6-20(18,19)10-12/h2-4,7,12H,5-6,8-10H2,1H3
InChIKeyZHHXBMPWDXDUBB-UHFFFAOYSA-N
XLogP2.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-1-methyl-3-propan-2-ylguanidine
CID 119139947
1-[(3-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-methylguanidine
CID 111305723
(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129366382
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 78814169
N-[(1-benzylpiperidin-4-yl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 70777786
2-(1,1-dioxothiolan-3-yl)-N-(1H-indol-4-ylmethyl)-N-methylacetamide
CID 136536055
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
CID 79610332
N-[(3-chlorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60685725
4-amino-N-[(3-chlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 54868902
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-chlorophenyl)methyl]-N-propan-2-ylacetamide
CID 119723223
N-[(3-chlorophenyl)methyl]-N-methyl-3-piperidin-2-ylpropanamide
CID 62210205

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 78813337) is N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(Cc1cccc(Cl)c1)C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is ZHHXBMPWDXDUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-16(9-11-3-2-4-13(15)7-11)14(17)8-12-5-6-20(18,19)10-12/h2-4,7,12H,5-6,8-10H2,1H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 315.82 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 78813337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).