N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide

C12H13Cl2NO3S — CID 84925742

IUPACN-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13Cl2NO3S/c13-10-2-1-8(11(14)5-10)6-15-12(16)9-3-4-19(17,18)7-9/h1-2,5,9H,3-4,6-7H2,(H,15,16)
InChIKeyQVCAIBGELQEJEV-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.04
Rot. Bonds3

About N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide

N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 84925742) has the molecular formula C12H13Cl2NO3S and a molecular weight of 322.21 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID84925742
Molecular FormulaC12H13Cl2NO3S
Molecular Weight322.21 g/mol
Exact Mass321.00
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H13Cl2NO3S/c13-10-2-1-8(11(14)5-10)6-15-12(16)9-3-4-19(17,18)7-9/h1-2,5,9H,3-4,6-7H2,(H,15,16)
InChIKeyQVCAIBGELQEJEV-UHFFFAOYSA-N
XLogP2.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 113289654
N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119263502
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735999
(3R)-N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 94705337
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
N-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119263512
(3S)-1,1-dioxo-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiolane-3-carboxamide
CID 95254525
1,1-dioxo-N-[(2,4,5-trimethoxyphenyl)methyl]thiolane-3-carboxamide
CID 18090481
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-1,1-dioxothiolane-3-carboxamide
CID 78868268
(2S)-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 132530671
(2,4-dichlorophenyl)methyl-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-methylazanium
CID 9196799
3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66024303

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide (CID 84925742) is N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide is O=C(NCc1ccc(Cl)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is QVCAIBGELQEJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3S/c13-10-2-1-8(11(14)5-10)6-15-12(16)9-3-4-19(17,18)7-9/h1-2,5,9H,3-4,6-7H2,(H,15,16).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 322.21 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 84925742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).