N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide

C13H16ClNO5S — CID 41091374

IUPACN-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)cc1OC
InChIInChI=1S/C13H16ClNO5S/c1-19-11-4-3-8(5-12(11)20-2)13(16)15-10-7-21(17,18)6-9(10)14/h3-5,9-10H,6-7H2,1-2H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyJANCVCQSFISMIQ-NXEZZACHSA-N
MW333.79 g/mol
LogP0.84
Rot. Bonds4

About N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide

N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide (PubChem CID 41091374) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide
PubChem CID41091374
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC NameN-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)cc1OC
InChIInChI=1S/C13H16ClNO5S/c1-19-11-4-3-8(5-12(11)20-2)13(16)15-10-7-21(17,18)6-9(10)14/h3-5,9-10H,6-7H2,1-2H3,(H,15,16)/t9-,10-/m1/s1
InChIKeyJANCVCQSFISMIQ-NXEZZACHSA-N
XLogP0.84
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorocyclohexyl)-3,4-dimethoxybenzamide
CID 114301169
N-(4-chloro-1,1-dioxothiolan-3-yl)-4-ethylbenzamide
CID 78910767
3,4-dimethoxy-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]benzamide
CID 35232205
N-[2-(hydroxymethyl)cyclopentyl]-3,4-dimethoxybenzamide
CID 103751338
N-[(3R)-1,1-dioxothiolan-3-yl]-4-ethoxy-3-methoxybenzamide
CID 27710236
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 6952784
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 11907103
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
3,4-dimethoxy-N-(4-methylpiperidin-3-yl)benzamide
CID 63326349
3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
CID 117433322
N-[2-(aminomethyl)cyclopentyl]-3,4-dimethoxybenzamide;hydrochloride
CID 119602992
N-(4-bromocyclohexyl)-3,4-dimethoxybenzamide
CID 114309034

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide (CID 41091374) is N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2Cl)cc1OC.
What is the InChIKey of N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide?
The InChIKey is JANCVCQSFISMIQ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-19-11-4-3-8(5-12(11)20-2)13(16)15-10-7-21(17,18)6-9(10)14/h3-5,9-10H,6-7H2,1-2H3,(H,15,16)/t9-,10-/m1/s1.
What are the key properties of N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide?
N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide has a molecular weight of 333.79 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 41091374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).