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

C12H15ClN2O3S — CID 55042392

IUPAC5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide
SMILESCNc1ccc(Cl)cc1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O3S/c1-14-11-3-2-8(13)6-10(11)12(16)15-9-4-5-19(17,18)7-9/h2-3,6,9,14H,4-5,7H2,1H3,(H,15,16)
InChIKeySUCJCKQHUYLSPD-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.30
Rot. Bonds3

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

5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide (PubChem CID 55042392) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide.

Molecular Properties

Compound Name5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide
PubChem CID55042392
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide
SMILESCNc1ccc(Cl)cc1C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O3S/c1-14-11-3-2-8(13)6-10(11)12(16)15-9-4-5-19(17,18)7-9/h2-3,6,9,14H,4-5,7H2,1H3,(H,15,16)
InChIKeySUCJCKQHUYLSPD-UHFFFAOYSA-N
XLogP1.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
CID 63917316
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
5-chloro-N-cyclopropyl-2-(methylamino)benzamide
CID 62171127
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
4-chloro-N-(1,1-dioxothiolan-3-yl)-2-hydroxybenzamide
CID 43176547
5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide
CID 62237430
5-chloro-2-(methylamino)-N-(oxan-4-yl)benzamide
CID 55046977
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863
7-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-4-oxo-1H-quinoline-3-carboxamide
CID 29133703
5-chloro-N-(2,2-dimethylcyclopropyl)-2-(methylamino)benzamide
CID 55047042

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide?
The IUPAC name of 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide (CID 55042392) is 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide.
What is the SMILES notation for 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide?
The canonical SMILES for 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide is CNc1ccc(Cl)cc1C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide?
The InChIKey is SUCJCKQHUYLSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-14-11-3-2-8(13)6-10(11)12(16)15-9-4-5-19(17,18)7-9/h2-3,6,9,14H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide?
5-chloro-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)benzamide has a molecular weight of 302.78 g/mol, XLogP of 1.30, 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-dioxothiolan-3-yl)-2-(methylamino)benzamide is sourced from PubChem (CID 55042392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).