(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate

C26H20ClNO6S — CID 2426918

IUPAC(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)c1
InChIInChI=1S/C26H20ClNO6S/c1-28(18-7-3-6-17(27)14-18)35(31,32)20-8-2-5-16(13-20)25(29)33-19-11-12-22-21-9-4-10-23(21)26(30)34-24(22)15-19/h2-3,5-8,11-15H,4,9-10H2,1H3
InChIKeyCSGQPXRSPNNACL-UHFFFAOYSA-N
MW509.97 g/mol
LogP4.98
Rot. Bonds5

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate (PubChem CID 2426918) has the molecular formula C26H20ClNO6S and a molecular weight of 509.97 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
PubChem CID2426918
Molecular FormulaC26H20ClNO6S
Molecular Weight509.97 g/mol
Exact Mass509.07
IUPAC Name(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
SMILESCN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)c1
InChIInChI=1S/C26H20ClNO6S/c1-28(18-7-3-6-17(27)14-18)35(31,32)20-8-2-5-16(13-20)25(29)33-19-11-12-22-21-9-4-10-23(21)26(30)34-24(22)15-19/h2-3,5-8,11-15H,4,9-10H2,1H3
InChIKeyCSGQPXRSPNNACL-UHFFFAOYSA-N
XLogP4.98
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-(methylsulfonylmethyl)benzoate
CID 16562997
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
(4-chlorophenyl) 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2667235
3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 2345454
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 42977769
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-(2,6-dichlorophenyl)prop-2-enoate
CID 19177693
O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate
CID 15714359
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-oxochromene-3-carboxylate
CID 19170323
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 16558604
(4-carbamoylphenyl)methyl 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate
CID 27347939
(4-methyl-2-oxochromen-7-yl) 3-piperidin-1-ylsulfonylbenzoate
CID 2478012
(3-methylphenyl) 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 7901124

Frequently Asked Questions

What is the IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate (CID 2426918) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate is CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c4c(c(=O)oc3c2)CCC4)c1.
What is the InChIKey of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
The InChIKey is CSGQPXRSPNNACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO6S/c1-28(18-7-3-6-17(27)14-18)35(31,32)20-8-2-5-16(13-20)25(29)33-19-11-12-22-21-9-4-10-23(21)26(30)34-24(22)15-19/h2-3,5-8,11-15H,4,9-10H2,1H3.
What are the key properties of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate?
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate has a molecular weight of 509.97 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 3-[(3-chlorophenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2426918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).