N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide

C16H21NO3S — CID 113198221

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1ccc(C2(C(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C16H21NO3S/c1-12-3-5-13(6-4-12)16(8-9-16)15(18)17(2)14-7-10-21(19,20)11-14/h3-6,14H,7-11H2,1-2H3
InChIKeyCNKQVFOGELBORL-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.67
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide (PubChem CID 113198221) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide
PubChem CID113198221
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1ccc(C2(C(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1
InChIInChI=1S/C16H21NO3S/c1-12-3-5-13(6-4-12)16(8-9-16)15(18)17(2)14-7-10-21(19,20)11-14/h3-6,14H,7-11H2,1-2H3
InChIKeyCNKQVFOGELBORL-UHFFFAOYSA-N
XLogP1.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide
CID 113198660
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
2-amino-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylphenyl)acetamide;hydrochloride
CID 120666510
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978073
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7487042
1-(5-chloro-1H-indol-3-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylcyclopropane-1-carboxamide
CID 113210953
N-[(3S)-1,1-dioxothiolan-3-yl]-N,3-dimethylthiophene-2-carboxamide
CID 6599870
2-amino-N-(1,1-dioxothiolan-3-yl)-N,1-dimethylcyclopentane-1-carboxamide
CID 82763912
1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978102
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 41075358
N-(1,1-dioxothiolan-3-yl)-N,2,2-trimethyl-N'-(4-methylphenyl)propanediamide
CID 108964735

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide (CID 113198221) is N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide is Cc1ccc(C2(C(=O)N(C)C3CCS(=O)(=O)C3)CC2)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide?
The InChIKey is CNKQVFOGELBORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12-3-5-13(6-4-12)16(8-9-16)15(18)17(2)14-7-10-21(19,20)11-14/h3-6,14H,7-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 113198221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).