N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide

C18H15ClFNO3S — CID 155283123

IUPACN-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)/N=C/C2CCc3cc(Cl)ccc32)c(F)c1
InChIInChI=1S/C18H15ClFNO3S/c1-25(23,24)14-5-7-16(17(20)9-14)18(22)21-10-12-3-2-11-8-13(19)4-6-15(11)12/h4-10,12H,2-3H2,1H3/b21-10+
InChIKeyQPQUWAWIFUCMAK-UFFVCSGVSA-N
MW379.84 g/mol
LogP3.82
Rot. Bonds3

About N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide

N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide (PubChem CID 155283123) has the molecular formula C18H15ClFNO3S and a molecular weight of 379.84 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide
PubChem CID155283123
Molecular FormulaC18H15ClFNO3S
Molecular Weight379.84 g/mol
Exact Mass379.04
IUPAC NameN-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1ccc(C(=O)/N=C/C2CCc3cc(Cl)ccc32)c(F)c1
InChIInChI=1S/C18H15ClFNO3S/c1-25(23,24)14-5-7-16(17(20)9-14)18(22)21-10-12-3-2-11-8-13(19)4-6-15(11)12/h4-10,12H,2-3H2,1H3/b21-10+
InChIKeyQPQUWAWIFUCMAK-UFFVCSGVSA-N
XLogP3.82
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide (CID 155283123) is N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide is CS(=O)(=O)c1ccc(C(=O)/N=C/C2CCc3cc(Cl)ccc32)c(F)c1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide?
The InChIKey is QPQUWAWIFUCMAK-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H15ClFNO3S/c1-25(23,24)14-5-7-16(17(20)9-14)18(22)21-10-12-3-2-11-8-13(19)4-6-15(11)12/h4-10,12H,2-3H2,1H3/b21-10+.
What are the key properties of N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide?
N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide has a molecular weight of 379.84 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1H-inden-1-yl)methylidene]-2-fluoro-4-methylsulfonylbenzamide is sourced from PubChem (CID 155283123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).