N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide

C17H13ClFNO4S — CID 31534328

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide
SMILESCN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C17H13ClFNO4S/c1-20(10-13-14(18)3-2-4-15(13)19)25(22,23)12-6-7-16-11(9-12)5-8-17(21)24-16/h2-9H,10H2,1H3
InChIKeyBPLJYDREPXXUDR-UHFFFAOYSA-N
MW381.81 g/mol
LogP3.41
Rot. Bonds4

About N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide

N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide (PubChem CID 31534328) has the molecular formula C17H13ClFNO4S and a molecular weight of 381.81 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide
PubChem CID31534328
Molecular FormulaC17H13ClFNO4S
Molecular Weight381.81 g/mol
Exact Mass381.02
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide
SMILESCN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc2oc(=O)ccc2c1
InChIInChI=1S/C17H13ClFNO4S/c1-20(10-13-14(18)3-2-4-15(13)19)25(22,23)12-6-7-16-11(9-12)5-8-17(21)24-16/h2-9H,10H2,1H3
InChIKeyBPLJYDREPXXUDR-UHFFFAOYSA-N
XLogP3.41
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.81
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61127332
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-oxochromene-6-sulfonamide
CID 31534598
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-oxochromene-6-sulfonamide
CID 31534344
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyridine-4-sulfonamide
CID 61050922
N-(2-hydroxyethyl)-N-methyl-2-oxochromene-6-sulfonamide
CID 54879507
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-(2-oxochromen-6-yl)sulfonylamino]acetamide
CID 24678197
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162
N-[(R)-(4-fluorophenyl)-phenylmethyl]-N-methyl-2-oxochromene-6-sulfonamide
CID 39983320
N-ethyl-2-oxo-N-phenylchromene-6-sulfonamide
CID 30713094
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylethanesulfonamide
CID 107650651
N-(azetidin-3-yl)-N-methyl-2-oxochromene-6-sulfonamide
CID 66186859
N-[(2-chloro-6-fluorophenyl)methyl-methylsulfamoyl]-2-(4-methoxyphenoxy)-N-methylethanamine
CID 112811399

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide (CID 31534328) is N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide is CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc2oc(=O)ccc2c1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide?
The InChIKey is BPLJYDREPXXUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO4S/c1-20(10-13-14(18)3-2-4-15(13)19)25(22,23)12-6-7-16-11(9-12)5-8-17(21)24-16/h2-9H,10H2,1H3.
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide?
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide has a molecular weight of 381.81 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-oxochromene-6-sulfonamide is sourced from PubChem (CID 31534328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).