1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide

C18H23ClN2O4S — CID 108978612

IUPAC1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
SMILESCCN(C(=O)C1(C(=O)Nc2cc(Cl)ccc2C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN2O4S/c1-3-21(14-6-9-26(24,25)11-14)17(23)18(7-8-18)16(22)20-15-10-13(19)5-4-12(15)2/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,20,22)
InChIKeyRMFAFUBEPXTXQP-UHFFFAOYSA-N
MW398.91 g/mol
LogP2.40
Rot. Bonds5

About 1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide

1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide (PubChem CID 108978612) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is 1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
PubChem CID108978612
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Name1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
SMILESCCN(C(=O)C1(C(=O)Nc2cc(Cl)ccc2C)CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23ClN2O4S/c1-3-21(14-6-9-26(24,25)11-14)17(23)18(7-8-18)16(22)20-15-10-13(19)5-4-12(15)2/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,20,22)
InChIKeyRMFAFUBEPXTXQP-UHFFFAOYSA-N
XLogP2.40
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108978611
1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108978598
1-N'-(5-chloro-2-methylphenyl)-1-N-cyclopropylcyclopropane-1,1-dicarboxamide
CID 108970699
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978073
1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978102
2-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 112923073
6-N-(5-chloro-2-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-4,6-diamine
CID 112862806
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-methyl-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 108978590
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 25355362
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethyl-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976178
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
1-N-(2,5-dimethylphenyl)-1-N',1-N'-diethylcyclopropane-1,1-dicarboxamide
CID 108979062

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide (CID 108978612) is 1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide is CCN(C(=O)C1(C(=O)Nc2cc(Cl)ccc2C)CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
The InChIKey is RMFAFUBEPXTXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4S/c1-3-21(14-6-9-26(24,25)11-14)17(23)18(7-8-18)16(22)20-15-10-13(19)5-4-12(15)2/h4-5,10,14H,3,6-9,11H2,1-2H3,(H,20,22).
What are the key properties of 1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide?
1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide has a molecular weight of 398.91 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108978612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).