(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate

C24H24ClNO6S — CID 982346

IUPAC(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIInChI=1S/C24H24ClNO6S/c1-3-5-20(26-33(29,30)15-10-8-14(2)9-11-15)24(28)32-22-13-21-18(12-19(22)25)16-6-4-7-17(16)23(27)31-21/h8-13,20,26H,3-7H2,1-2H3/t20-/m1/s1
InChIKeyDLUPXRVLVDNXFK-HXUWFJFHSA-N
MW489.98 g/mol
LogP4.30
Rot. Bonds7

About (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate

(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 982346) has the molecular formula C24H24ClNO6S and a molecular weight of 489.98 g/mol. Its IUPAC name is (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID982346
Molecular FormulaC24H24ClNO6S
Molecular Weight489.98 g/mol
Exact Mass489.10
IUPAC Name(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3
InChIInChI=1S/C24H24ClNO6S/c1-3-5-20(26-33(29,30)15-10-8-14(2)9-11-15)24(28)32-22-13-21-18(12-19(22)25)16-6-4-7-17(16)23(27)31-21/h8-13,20,26H,3-7H2,1-2H3/t20-/m1/s1
InChIKeyDLUPXRVLVDNXFK-HXUWFJFHSA-N
XLogP4.30
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.30
H-Bond Donors ≤ 51
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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Launch Full Analysis

Related Compounds

(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3807428
(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 98218746
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3838621
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 5238919
(6-chloro-4-ethyl-2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 4310706
(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982133
(6-chloro-2-oxo-4-propylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4908531
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98130480
(6-chloro-2-oxo-4-phenylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98130481
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3730939

Frequently Asked Questions

What is the IUPAC name of (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 982346) is (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate is CCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3.
What is the InChIKey of (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is DLUPXRVLVDNXFK-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24ClNO6S/c1-3-5-20(26-33(29,30)15-10-8-14(2)9-11-15)24(28)32-22-13-21-18(12-19(22)25)16-6-4-7-17(16)23(27)31-21/h8-13,20,26H,3-7H2,1-2H3/t20-/m1/s1.
What are the key properties of (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate?
(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 489.98 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 982346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).