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

C28H26ClNO6S — CID 2019019

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

(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 2019019) has the molecular formula C28H26ClNO6S and a molecular weight of 540.04 g/mol. Its IUPAC name is (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

• Compound Name: (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
• PubChem CID: 2019019
• Molecular Formula: C28H26ClNO6S
• Molecular Weight: 540.04 g/mol
• Exact Mass: 539.12
• IUPAC Name: (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
• SMILES: CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl
• InChI: InChI=1S/C28H26ClNO6S/c1-4-24(30-37(33,34)20-12-10-17(2)11-13-20)28(32)36-26-16-25-21(15-23(26)29)18(3)22(27(31)35-25)14-19-8-6-5-7-9-19/h5-13,15-16,24,30H,4,14H2,1-3H3/t24-/m1/s1
• InChIKey: VQDOQCDYFHPTKK-XMMPIXPASA-N
• XLogP: 5.32
• TPSA: 102.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.04
LogP ≤ 5	5.32
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]butanoate?

The IUPAC name of (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 2019019) is (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate.

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

The canonical SMILES for (3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate is CC[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]butanoate?

The InChIKey is VQDOQCDYFHPTKK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H26ClNO6S/c1-4-24(30-37(33,34)20-12-10-17(2)11-13-20)28(32)36-26-16-25-21(15-23(26)29)18(3)22(27(31)35-25)14-19-8-6-5-7-9-19/h5-13,15-16,24,30H,4,14H2,1-3H3/t24-/m1/s1.

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

(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 540.04 g/mol, XLogP of 5.32, 8 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]butanoate is sourced from PubChem (CID 2019019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).