(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

C22H23NO6S — CID 3726492

IUPAC(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Oc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C22H23NO6S/c1-14(2)12-19(23-30(26,27)18-9-4-15(3)5-10-18)22(25)28-17-8-6-16-7-11-21(24)29-20(16)13-17/h4-11,13-14,19,23H,12H2,1-3H3
InChIKeyLTFVVXIONUKBKZ-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.40
Rot. Bonds7

About (2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate

(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (PubChem CID 3726492) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
PubChem CID3726492
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Oc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C22H23NO6S/c1-14(2)12-19(23-30(26,27)18-9-4-15(3)5-10-18)22(25)28-17-8-6-16-7-11-21(24)29-20(16)13-17/h4-11,13-14,19,23H,12H2,1-3H3
InChIKeyLTFVVXIONUKBKZ-UHFFFAOYSA-N
XLogP3.40
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.40
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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Related Compounds

(2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3491650
(6-chloro-4-ethyl-2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 4310706
(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3521828
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
[4-(2-amino-1,3-thiazol-4-yl)phenyl] (2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 155168817
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 8897361
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3774509
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate
CID 22112647

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The IUPAC name of (2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate (CID 3726492) is (2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate.
What is the SMILES notation for (2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The canonical SMILES for (2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is Cc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)Oc2ccc3ccc(=O)oc3c2)cc1.
What is the InChIKey of (2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
The InChIKey is LTFVVXIONUKBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-14(2)12-19(23-30(26,27)18-9-4-15(3)5-10-18)22(25)28-17-8-6-16-7-11-21(24)29-20(16)13-17/h4-11,13-14,19,23H,12H2,1-3H3.
What are the key properties of (2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate?
(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate has a molecular weight of 429.49 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate is sourced from PubChem (CID 3726492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).