N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide

C14H16ClNO3S — CID 106893127

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)C1Cc2ccccc2C1
InChIInChI=1S/C14H16ClNO3S/c15-12-7-20(18,19)8-13(12)16-14(17)11-5-9-3-1-2-4-10(9)6-11/h1-4,11-13H,5-8H2,(H,16,17)
InChIKeyIMTIMFYPQMPBOH-UHFFFAOYSA-N
MW313.81 g/mol
LogP0.92
Rot. Bonds2

About N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide (PubChem CID 106893127) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
PubChem CID106893127
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)C1Cc2ccccc2C1
InChIInChI=1S/C14H16ClNO3S/c15-12-7-20(18,19)8-13(12)16-14(17)11-5-9-3-1-2-4-10(9)6-11/h1-4,11-13H,5-8H2,(H,16,17)
InChIKeyIMTIMFYPQMPBOH-UHFFFAOYSA-N
XLogP0.92
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1,1-dioxothiolan-3-yl)cyclooctanecarboxamide
CID 113290261
1-[(3R,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-(2-chlorophenyl)urea
CID 129375199
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-pyridin-2-ylurea
CID 102566807
N-(2-chlorocyclohexyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127715
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 8621441
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,6-dimethylpyridine-3-carboxamide
CID 115338894
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-difluorobenzamide
CID 113290281
1-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-phenylphenyl)thiourea
CID 43828102
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 41111404
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8684810
N-(4-chloro-1,1-dioxothiolan-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622347
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-methylpyridine-2-carboxamide
CID 113290267

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide (CID 106893127) is N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide is O=C(NC1CS(=O)(=O)CC1Cl)C1Cc2ccccc2C1.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide?
The InChIKey is IMTIMFYPQMPBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c15-12-7-20(18,19)8-13(12)16-14(17)11-5-9-3-1-2-4-10(9)6-11/h1-4,11-13H,5-8H2,(H,16,17).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide has a molecular weight of 313.81 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-2,3-dihydro-1H-indene-2-carboxamide is sourced from PubChem (CID 106893127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).