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

C34H36ClNO6S — CID 98218746

IUPAC(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCCCCCc1cc2c3c(c(=O)oc2cc1OC(=O)[C@@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(C)cc1)CCC3
InChIInChI=1S/C34H36ClNO6S/c1-3-4-5-6-8-24-20-29-27-9-7-10-28(27)33(37)42-32(29)21-31(24)41-34(38)30(19-23-13-15-25(35)16-14-23)36-43(39,40)26-17-11-22(2)12-18-26/h11-18,20-21,30,36H,3-10,19H2,1-2H3/t30-/m1/s1
InChIKeyJUVOZQGRAWOHFP-SSEXGKCCSA-N
MW622.18 g/mol
LogP6.86
Rot. Bonds12

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

(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 98218746) has the molecular formula C34H36ClNO6S and a molecular weight of 622.18 g/mol. Its IUPAC name is (8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID98218746
Molecular FormulaC34H36ClNO6S
Molecular Weight622.18 g/mol
Exact Mass621.20
IUPAC Name(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCCCCCCc1cc2c3c(c(=O)oc2cc1OC(=O)[C@@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(C)cc1)CCC3
InChIInChI=1S/C34H36ClNO6S/c1-3-4-5-6-8-24-20-29-27-9-7-10-28(27)33(37)42-32(29)21-31(24)41-34(38)30(19-23-13-15-25(35)16-14-23)36-43(39,40)26-17-11-22(2)12-18-26/h11-18,20-21,30,36H,3-10,19H2,1-2H3/t30-/m1/s1
InChIKeyJUVOZQGRAWOHFP-SSEXGKCCSA-N
XLogP6.86
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.18
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of (8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 98218746) is (8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is CCCCCCc1cc2c3c(c(=O)oc2cc1OC(=O)[C@@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(C)cc1)CCC3.
What is the InChIKey of (8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is JUVOZQGRAWOHFP-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H36ClNO6S/c1-3-4-5-6-8-24-20-29-27-9-7-10-28(27)33(37)42-32(29)21-31(24)41-34(38)30(19-23-13-15-25(35)16-14-23)36-43(39,40)26-17-11-22(2)12-18-26/h11-18,20-21,30,36H,3-10,19H2,1-2H3/t30-/m1/s1.
What are the key properties of (8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate?
(8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 622.18 g/mol, XLogP of 6.86, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-hexyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-3-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 98218746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).