2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide

C14H18ClNO3S — CID 110418920

IUPAC2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
SMILESO=C(NCCCC1CCS(=O)(=O)C1)c1ccccc1Cl
InChIInChI=1S/C14H18ClNO3S/c15-13-6-2-1-5-12(13)14(17)16-8-3-4-11-7-9-20(18,19)10-11/h1-2,5-6,11H,3-4,7-10H2,(H,16,17)
InChIKeyWXFOKVOEHNXPIH-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.28
Rot. Bonds5

About 2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide

2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide (PubChem CID 110418920) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
PubChem CID110418920
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
SMILESO=C(NCCCC1CCS(=O)(=O)C1)c1ccccc1Cl
InChIInChI=1S/C14H18ClNO3S/c15-13-6-2-1-5-12(13)14(17)16-8-3-4-11-7-9-20(18,19)10-11/h1-2,5-6,11H,3-4,7-10H2,(H,16,17)
InChIKeyWXFOKVOEHNXPIH-UHFFFAOYSA-N
XLogP2.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969
2-chloro-N-[2-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111141285
2-chloro-N-[2-(3-cyclopentylpropylamino)-2-oxoethyl]benzamide
CID 38335877
1-(2-chlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]methanesulfonamide
CID 110603018
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-phenoxyacetamide
CID 110418906
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 110619727
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136
N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 110419576
3-(3,4-dichlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]propanamide
CID 110617365
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide
CID 110417118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide?
The IUPAC name of 2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide (CID 110418920) is 2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide is O=C(NCCCC1CCS(=O)(=O)C1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide?
The InChIKey is WXFOKVOEHNXPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c15-13-6-2-1-5-12(13)14(17)16-8-3-4-11-7-9-20(18,19)10-11/h1-2,5-6,11H,3-4,7-10H2,(H,16,17).
What are the key properties of 2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide?
2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide has a molecular weight of 315.82 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide is sourced from PubChem (CID 110418920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).