N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide

C14H18ClNO4S — CID 115338841

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC2CS(=O)(=O)CC2Cl)c1
InChIInChI=1S/C14H18ClNO4S/c1-2-6-20-11-5-3-4-10(7-11)14(17)16-13-9-21(18,19)8-12(13)15/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,16,17)
InChIKeyOEXGSEZAJUUAIL-UHFFFAOYSA-N
MW331.82 g/mol
LogP1.61
Rot. Bonds5

About N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide (PubChem CID 115338841) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide
PubChem CID115338841
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC2CS(=O)(=O)CC2Cl)c1
InChIInChI=1S/C14H18ClNO4S/c1-2-6-20-11-5-3-4-10(7-11)14(17)16-13-9-21(18,19)8-12(13)15/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,16,17)
InChIKeyOEXGSEZAJUUAIL-UHFFFAOYSA-N
XLogP1.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-3-propoxybenzamide
CID 4960053
N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide
CID 41091374
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
2-[3-[(4-methoxy-1,1-dioxothiolan-3-yl)carbamoyl]phenoxy]acetic acid
CID 136552214
N-(4-bromocyclohexyl)-3-propoxybenzamide
CID 114308980
3-propoxy-N-[3-[(3-propoxybenzoyl)amino]propyl]benzamide
CID 4960565
N'-benzoyl-3-propoxybenzohydrazide
CID 4960188
N-(3,3-dimethylcyclopentyl)-3-propoxybenzamide
CID 114550316
3-propoxybenzamide
CID 22311435
N-(2-methylprop-2-enyl)-3-propoxybenzamide
CID 114618945
N-[2-(ethylamino)ethyl]-3-propoxybenzamide
CID 62919691
N-(2-bromopentyl)-3-propoxybenzamide
CID 113496505

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide (CID 115338841) is N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide is CCCOc1cccc(C(=O)NC2CS(=O)(=O)CC2Cl)c1.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide?
The InChIKey is OEXGSEZAJUUAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-2-6-20-11-5-3-4-10(7-11)14(17)16-13-9-21(18,19)8-12(13)15/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,16,17).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide has a molecular weight of 331.82 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-3-propoxybenzamide is sourced from PubChem (CID 115338841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).