(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate

C30H30ClNO6S — CID 2068596

About (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate

(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 2068596) has the molecular formula C30H30ClNO6S and a molecular weight of 568.09 g/mol. Its IUPAC name is (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

• Compound Name: (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
• PubChem CID: 2068596
• Molecular Formula: C30H30ClNO6S
• Molecular Weight: 568.09 g/mol
• Exact Mass: 567.15
• IUPAC Name: (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
• SMILES: CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl
• InChI: InChI=1S/C30H30ClNO6S/c1-4-5-11-26(32-39(35,36)22-14-12-19(2)13-15-22)30(34)38-28-18-27-23(17-25(28)31)20(3)24(29(33)37-27)16-21-9-7-6-8-10-21/h6-10,12-15,17-18,26,32H,4-5,11,16H2,1-3H3/t26-/m1/s1
• InChIKey: FXANKVJAIYDTBI-AREMUKBSSA-N
• XLogP: 6.10
• TPSA: 102.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.09
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate?

The IUPAC name of (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate (CID 2068596) is (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate.

What is the SMILES notation for (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate?

The canonical SMILES for (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate is CCCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl.

What is the InChIKey of (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate?

The InChIKey is FXANKVJAIYDTBI-AREMUKBSSA-N. The full InChI is InChI=1S/C30H30ClNO6S/c1-4-5-11-26(32-39(35,36)22-14-12-19(2)13-15-22)30(34)38-28-18-27-23(17-25(28)31)20(3)24(29(33)37-27)16-21-9-7-6-8-10-21/h6-10,12-15,17-18,26,32H,4-5,11,16H2,1-3H3/t26-/m1/s1.

What are the key properties of (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate?

(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 568.09 g/mol, XLogP of 6.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 2068596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).