methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate

C13H16ClNO4S — CID 63911640

IUPACmethyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO4S/c1-19-13(16)11-5-4-9(14)7-12(11)15-10-3-2-6-20(17,18)8-10/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyONEPUKZXYZNHNH-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.12
Rot. Bonds3

About methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate

methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate (PubChem CID 63911640) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
PubChem CID63911640
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Namemethyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16ClNO4S/c1-19-13(16)11-5-4-9(14)7-12(11)15-10-3-2-6-20(17,18)8-10/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyONEPUKZXYZNHNH-UHFFFAOYSA-N
XLogP2.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-2-[(1,1-dioxothian-3-yl)amino]benzoate
CID 63924580
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate
CID 63162524
methyl 2-[(3-aminocyclohexyl)amino]-4-chlorobenzoate
CID 79459028
N-(2-bromo-5-chlorophenyl)-1,1-dioxothian-3-amine
CID 81264463
N-(4-chloro-2-iodophenyl)-1,1-dioxothiolan-3-amine
CID 107632504
5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
CID 63917316
4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 43115448
N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
CID 81263687
1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone
CID 104528875
N-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 63910258
3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide
CID 63922418
N-(2,5-dichloro-4-methylphenyl)-1,1-dioxothian-3-amine
CID 113445780

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate?
The IUPAC name of methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate (CID 63911640) is methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate is COC(=O)c1ccc(Cl)cc1NC1CCCS(=O)(=O)C1.
What is the InChIKey of methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate?
The InChIKey is ONEPUKZXYZNHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-19-13(16)11-5-4-9(14)7-12(11)15-10-3-2-6-20(17,18)8-10/h4-5,7,10,15H,2-3,6,8H2,1H3.
What are the key properties of methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate?
methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate has a molecular weight of 317.79 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(1,1-dioxothian-3-yl)amino]benzoate is sourced from PubChem (CID 63911640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).