5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide

C13H17ClN2O3S — CID 63917316

IUPAC5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
SMILESCNc1ccc(Cl)cc1C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O3S/c1-15-12-5-4-9(14)7-11(12)13(17)16-10-3-2-6-20(18,19)8-10/h4-5,7,10,15H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyOUXCVNUCKKLPOZ-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.69
Rot. Bonds3

About 5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide

5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide (PubChem CID 63917316) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is 5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide.

Molecular Properties

Compound Name5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
PubChem CID63917316
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
SMILESCNc1ccc(Cl)cc1C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O3S/c1-15-12-5-4-9(14)7-11(12)13(17)16-10-3-2-6-20(18,19)8-10/h4-5,7,10,15H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyOUXCVNUCKKLPOZ-UHFFFAOYSA-N
XLogP1.69
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide
CID 55042392
5-chloro-N-cyclopropyl-2-(methylamino)benzamide
CID 62171127
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
5-chloro-2-(methylamino)-N-(oxan-4-yl)benzamide
CID 55046977
N-(1,1-dioxothian-3-yl)-2-(methylamino)pyridine-3-carboxamide
CID 63918472
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628
2,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7090741
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
N-[(3S)-1,1-dioxothian-3-yl]-5-fluoro-2-methylbenzamide
CID 96547544
5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide
CID 62237430
4-chloro-N-(1,1-dioxothiolan-3-yl)-2-hydroxybenzamide
CID 43176547
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030226

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide?
The IUPAC name of 5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide (CID 63917316) is 5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide.
What is the SMILES notation for 5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide?
The canonical SMILES for 5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide is CNc1ccc(Cl)cc1C(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide?
The InChIKey is OUXCVNUCKKLPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-15-12-5-4-9(14)7-11(12)13(17)16-10-3-2-6-20(18,19)8-10/h4-5,7,10,15H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide?
5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide has a molecular weight of 316.81 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide is sourced from PubChem (CID 63917316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).