(3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate

C23H25NO6S — CID 3746309

IUPAC(3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12
InChIInChI=1S/C23H25NO6S/c1-6-18(24-31(27,28)17-9-7-13(2)8-10-17)23(26)30-20-12-14(3)11-19-21(20)15(4)16(5)22(25)29-19/h7-12,18,24H,6H2,1-5H3
InChIKeyNVWCLVOUKONUCQ-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.69
Rot. Bonds6

About (3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate

(3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 3746309) has the molecular formula C23H25NO6S and a molecular weight of 443.52 g/mol. Its IUPAC name is (3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name(3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID3746309
Molecular FormulaC23H25NO6S
Molecular Weight443.52 g/mol
Exact Mass443.14
IUPAC Name(3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12
InChIInChI=1S/C23H25NO6S/c1-6-18(24-31(27,28)17-9-7-13(2)8-10-17)23(26)30-20-12-14(3)11-19-21(20)15(4)16(5)22(25)29-19/h7-12,18,24H,6H2,1-5H3
InChIKeyNVWCLVOUKONUCQ-UHFFFAOYSA-N
XLogP3.69
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.69
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

(3,4-dimethyl-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3521828
(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 4219957
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019
(6-oxobenzo[c]chromen-3-yl) (2S)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2043452
(7-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-9-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3730939
(4,7-dimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 3489508
(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 5238919
(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982346
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
(2-oxo-4-phenylchromen-7-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3695513
(4-methyl-2-oxo-3-propylchromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 982133

Frequently Asked Questions

What is the IUPAC name of (3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of (3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate (CID 3746309) is (3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for (3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for (3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate is CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Oc1cc(C)cc2oc(=O)c(C)c(C)c12.
What is the InChIKey of (3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is NVWCLVOUKONUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6S/c1-6-18(24-31(27,28)17-9-7-13(2)8-10-17)23(26)30-20-12-14(3)11-19-21(20)15(4)16(5)22(25)29-19/h7-12,18,24H,6H2,1-5H3.
What are the key properties of (3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate?
(3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 443.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,7-trimethyl-2-oxochromen-5-yl) 2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 3746309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).