N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide

C21H17ClFNO5S — CID 18884158

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(Cc1c(F)cccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H17ClFNO5S/c22-17-5-3-6-18(23)16(17)11-24(14-8-9-30(27,28)12-14)20(25)15-10-13-4-1-2-7-19(13)29-21(15)26/h1-7,10,14H,8-9,11-12H2
InChIKeyIYORMKYFBRWWDH-UHFFFAOYSA-N
MW449.89 g/mol
LogP3.41
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide (PubChem CID 18884158) has the molecular formula C21H17ClFNO5S and a molecular weight of 449.89 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
PubChem CID18884158
Molecular FormulaC21H17ClFNO5S
Molecular Weight449.89 g/mol
Exact Mass449.05
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
SMILESO=C(c1cc2ccccc2oc1=O)N(Cc1c(F)cccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C21H17ClFNO5S/c22-17-5-3-6-18(23)16(17)11-24(14-8-9-30(27,28)12-14)20(25)15-10-13-4-1-2-7-19(13)29-21(15)26/h1-7,10,14H,8-9,11-12H2
InChIKeyIYORMKYFBRWWDH-UHFFFAOYSA-N
XLogP3.41
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 40643645
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
CID 4615689
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-nitrobenzamide
CID 18884103
N-(1,1-dioxothiolan-3-yl)-2-oxo-N-[(5-piperidin-1-ylfuran-2-yl)methyl]chromene-3-carboxamide
CID 19243980
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35526649
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-oxochromene-3-carboxamide
CID 95905742
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35343291
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 40643577
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 3221339
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-chloro-3-methylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18884125
N-[(3R)-1,1-dioxothiolan-3-yl]-2-fluoro-N-(naphthalen-1-ylmethyl)benzamide
CID 40851294
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-(2-methylpropoxy)benzamide
CID 27314640

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide (CID 18884158) is N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide is O=C(c1cc2ccccc2oc1=O)N(Cc1c(F)cccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
The InChIKey is IYORMKYFBRWWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO5S/c22-17-5-3-6-18(23)16(17)11-24(14-8-9-30(27,28)12-14)20(25)15-10-13-4-1-2-7-19(13)29-21(15)26/h1-7,10,14H,8-9,11-12H2.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide has a molecular weight of 449.89 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 18884158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).