3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide

C12H15ClN2O3S — CID 112575046

IUPAC3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide
SMILESNc1cccc(C(=O)NC2CCS(=O)(=O)CC2)c1Cl
InChIInChI=1S/C12H15ClN2O3S/c13-11-9(2-1-3-10(11)14)12(16)15-8-4-6-19(17,18)7-5-8/h1-3,8H,4-7,14H2,(H,15,16)
InChIKeyONVSXFGADLDEJK-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.23
Rot. Bonds2

About 3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide

3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide (PubChem CID 112575046) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide.

Molecular Properties

Compound Name3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide
PubChem CID112575046
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide
SMILESNc1cccc(C(=O)NC2CCS(=O)(=O)CC2)c1Cl
InChIInChI=1S/C12H15ClN2O3S/c13-11-9(2-1-3-10(11)14)12(16)15-8-4-6-19(17,18)7-5-8/h1-3,8H,4-7,14H2,(H,15,16)
InChIKeyONVSXFGADLDEJK-UHFFFAOYSA-N
XLogP1.23
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-chloro-N-(1-cyclopropylpyrrolidin-3-yl)benzamide
CID 112575801
3-bromo-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 103980277
3-amino-2-chloro-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
CID 112575976
3-amino-N-(1,1-dioxothian-4-yl)pyridine-2-carboxamide
CID 104741112
3-amino-2-chloro-N-(3-ethylcyclohexyl)benzamide
CID 112575980
3-amino-2-chloro-N-(2,2-dimethylcyclopropyl)benzamide
CID 112575815
5-chloro-N-(1,1-dioxothian-4-yl)-2-hydrazinylbenzamide
CID 62237430
4-chloro-N-(1,1-dioxothian-4-yl)pyridine-3-carboxamide
CID 81225808
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863
3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 112575061
3-amino-N-cyclobutyl-2-methylbenzamide
CID 62416681
N-(1,1-dioxothian-4-yl)-2-morpholin-4-ylbenzamide
CID 91766122

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide?
The IUPAC name of 3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide (CID 112575046) is 3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide.
What is the SMILES notation for 3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide?
The canonical SMILES for 3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide is Nc1cccc(C(=O)NC2CCS(=O)(=O)CC2)c1Cl.
What is the InChIKey of 3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide?
The InChIKey is ONVSXFGADLDEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c13-11-9(2-1-3-10(11)14)12(16)15-8-4-6-19(17,18)7-5-8/h1-3,8H,4-7,14H2,(H,15,16).
What are the key properties of 3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide?
3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide has a molecular weight of 302.78 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-N-(1,1-dioxothian-4-yl)benzamide is sourced from PubChem (CID 112575046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).