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

C17H21ClN2O4S — CID 108978073

IUPAC1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1(C(=O)N(C)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H21ClN2O4S/c1-11-13(18)4-3-5-14(11)19-15(21)17(7-8-17)16(22)20(2)12-6-9-25(23,24)10-12/h3-5,12H,6-10H2,1-2H3,(H,19,21)
InChIKeySZLHIYUDIFFMEY-UHFFFAOYSA-N
MW384.89 g/mol
LogP2.01
Rot. Bonds4

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

1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide (PubChem CID 108978073) has the molecular formula C17H21ClN2O4S and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
PubChem CID108978073
Molecular FormulaC17H21ClN2O4S
Molecular Weight384.89 g/mol
Exact Mass384.09
IUPAC Name1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
SMILESCc1c(Cl)cccc1NC(=O)C1(C(=O)N(C)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H21ClN2O4S/c1-11-13(18)4-3-5-14(11)19-15(21)17(7-8-17)16(22)20(2)12-6-9-25(23,24)10-12/h3-5,12H,6-10H2,1-2H3,(H,19,21)
InChIKeySZLHIYUDIFFMEY-UHFFFAOYSA-N
XLogP2.01
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.01
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
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108978101
1-N-(2,3-dimethylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108978598
1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978102
1-N-(4-acetylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978091
1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methyl-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974924
N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950154
2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109309388
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide
CID 108823713
1-N-(3-chloro-2-methylphenyl)-1-N'-(2,6-dichlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982670
N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527105

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide (CID 108978073) is 1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide is Cc1c(Cl)cccc1NC(=O)C1(C(=O)N(C)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide?
The InChIKey is SZLHIYUDIFFMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4S/c1-11-13(18)4-3-5-14(11)19-15(21)17(7-8-17)16(22)20(2)12-6-9-25(23,24)10-12/h3-5,12H,6-10H2,1-2H3,(H,19,21).
What are the key properties of 1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide?
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide has a molecular weight of 384.89 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108978073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).