3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide

C13H15BrClNO4S — CID 107999423

IUPAC3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
SMILESO=C(c1ccc(Cl)c(Br)c1)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrClNO4S/c14-11-7-9(1-2-12(11)15)13(18)16(4-5-17)10-3-6-21(19,20)8-10/h1-2,7,10,17H,3-6,8H2
InChIKeyZBOSQFKPPCVEIJ-UHFFFAOYSA-N
MW396.69 g/mol
LogP1.72
Rot. Bonds4

About 3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide

3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide (PubChem CID 107999423) has the molecular formula C13H15BrClNO4S and a molecular weight of 396.69 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
PubChem CID107999423
Molecular FormulaC13H15BrClNO4S
Molecular Weight396.69 g/mol
Exact Mass394.96
IUPAC Name3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
SMILESO=C(c1ccc(Cl)c(Br)c1)N(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15BrClNO4S/c14-11-7-9(1-2-12(11)15)13(18)16(4-5-17)10-3-6-21(19,20)8-10/h1-2,7,10,17H,3-6,8H2
InChIKeyZBOSQFKPPCVEIJ-UHFFFAOYSA-N
XLogP1.72
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.69
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide
CID 103221703
4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide
CID 62680785
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(5-hydroxypentyl)benzamide
CID 102566110
3-bromo-N-(2-bromoethyl)-4-chloro-N-cyclopentylbenzamide
CID 107993678
3-bromo-N-(3-bromopropyl)-4-chloro-N-cyclobutylbenzamide
CID 107994367
N-benzyl-3,4-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 8781845
3-bromo-4-chloro-N-cyclopropyl-N-ethylbenzamide
CID 103841594
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 60742706
3-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylbenzamide
CID 79466192
N-(4-aminocyclohexyl)-3-bromo-4-chloro-N-propylbenzamide
CID 107990599
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-1-methylpyrrole-2-carboxamide
CID 60955727

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide (CID 107999423) is 3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide is O=C(c1ccc(Cl)c(Br)c1)N(CCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide?
The InChIKey is ZBOSQFKPPCVEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO4S/c14-11-7-9(1-2-12(11)15)13(18)16(4-5-17)10-3-6-21(19,20)8-10/h1-2,7,10,17H,3-6,8H2.
What are the key properties of 3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide?
3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide has a molecular weight of 396.69 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 107999423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).