4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide

C12H14ClNO4S — CID 102566146

IUPAC4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H14ClNO4S/c1-14(10-6-19(17,18)7-11(10)15)12(16)8-2-4-9(13)5-3-8/h2-5,10-11,15H,6-7H2,1H3
InChIKeyNAJSOLVPGACNAL-UHFFFAOYSA-N
MW303.77 g/mol
LogP0.57
Rot. Bonds2

About 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide

4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide (PubChem CID 102566146) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide
PubChem CID102566146
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Cl)cc1)C1CS(=O)(=O)CC1O
InChIInChI=1S/C12H14ClNO4S/c1-14(10-6-19(17,18)7-11(10)15)12(16)8-2-4-9(13)5-3-8/h2-5,10-11,15H,6-7H2,1H3
InChIKeyNAJSOLVPGACNAL-UHFFFAOYSA-N
XLogP0.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N',N'-dimethylbenzohydrazide
CID 102566699
4-chloro-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]-N-methylbenzamide
CID 114088799
N-[(3R,4R)-4-[benzoyl(methyl)amino]-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 100825376
2-[(4-chlorobenzoyl)-(4-hydroxy-1,1-dioxothiolan-3-yl)amino]ethyl 4-chlorobenzoate
CID 102566694
4-chloro-N-(2-chlorocyclohexyl)-N-methylbenzamide
CID 102638083
N-(4-chlorophenyl)-N-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]propanamide
CID 100825628
N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methyl-6,7,8,9-tetrahydro-5H-carbazole-2-carboxamide
CID 29257379
N-(4-aminocyclohexyl)-4-chloro-N-methylbenzamide
CID 79121715
4-chloro-N-[(3S,4R)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylbenzamide;hydrochloride
CID 68933912
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129366382
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chloro-N-methylbenzamide
CID 61232970

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The IUPAC name of 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide (CID 102566146) is 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide is CN(C(=O)c1ccc(Cl)cc1)C1CS(=O)(=O)CC1O.
What is the InChIKey of 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The InChIKey is NAJSOLVPGACNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-14(10-6-19(17,18)7-11(10)15)12(16)8-2-4-9(13)5-3-8/h2-5,10-11,15H,6-7H2,1H3.
What are the key properties of 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide?
4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide has a molecular weight of 303.77 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-hydroxy-1,1-dioxothiolan-3-yl)-N-methylbenzamide is sourced from PubChem (CID 102566146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).