(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate

C22H23NO6S — CID 3521828

IUPAC(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C22H23NO6S/c1-5-19(23-30(26,27)17-9-6-13(2)7-10-17)22(25)28-16-8-11-18-14(3)15(4)21(24)29-20(18)12-16/h6-12,19,23H,5H2,1-4H3
InChIKeyGNAYQKSASCCYPR-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.38
Rot. Bonds6

About (3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate

(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 3521828) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is (3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID3521828
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1
InChIInChI=1S/C22H23NO6S/c1-5-19(23-30(26,27)17-9-6-13(2)7-10-17)22(25)28-16-8-11-18-14(3)15(4)21(24)29-20(18)12-16/h6-12,19,23H,5H2,1-4H3
InChIKeyGNAYQKSASCCYPR-UHFFFAOYSA-N
XLogP3.38
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.38
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

(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982133
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
(6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3774053
(3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3746309
(2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3562535
(6-oxobenzo[c]chromen-3-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3825894
(2-oxo-4-propylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3774509
(8-methoxy-6-oxobenzo[c]chromen-3-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3772416
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019
(2-oxochromen-7-yl) 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3726492
(4-ethyl-2-oxochromen-7-yl) 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3664086

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of (3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate (CID 3521828) is (3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for (3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for (3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate is CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1.
What is the InChIKey of (3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is GNAYQKSASCCYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-5-19(23-30(26,27)17-9-6-13(2)7-10-17)22(25)28-16-8-11-18-14(3)15(4)21(24)29-20(18)12-16/h6-12,19,23H,5H2,1-4H3.
What are the key properties of (3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 429.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 3521828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).