(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate

C31H33NO6S — CID 2394561

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)c1
InChIInChI=1S/C31H33NO6S/c1-5-6-15-32(25-12-8-7-9-13-25)39(35,36)26-14-10-11-23(17-26)31(34)37-20-24-18-30(33)38-29-16-22(4)27(21(2)3)19-28(24)29/h7-14,16-19,21H,5-6,15,20H2,1-4H3
InChIKeyRDDOCXFWZHENBS-UHFFFAOYSA-N
MW547.67 g/mol
LogP6.58
Rot. Bonds10

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate (PubChem CID 2394561) has the molecular formula C31H33NO6S and a molecular weight of 547.67 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate
PubChem CID2394561
Molecular FormulaC31H33NO6S
Molecular Weight547.67 g/mol
Exact Mass547.20
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)c1
InChIInChI=1S/C31H33NO6S/c1-5-6-15-32(25-12-8-7-9-13-25)39(35,36)26-14-10-11-23(17-26)31(34)37-20-24-18-30(33)38-29-16-22(4)27(21(2)3)19-28(24)29/h7-14,16-19,21H,5-6,15,20H2,1-4H3
InChIKeyRDDOCXFWZHENBS-UHFFFAOYSA-N
XLogP6.58
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2081142
[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
CID 2577928
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
CID 55379892
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 3495143
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate
CID 55884948
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 5039598
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 4647047

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate (CID 2394561) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate is CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)oc3cc(C)c(C(C)C)cc23)c1.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate?
The InChIKey is RDDOCXFWZHENBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO6S/c1-5-6-15-32(25-12-8-7-9-13-25)39(35,36)26-14-10-11-23(17-26)31(34)37-20-24-18-30(33)38-29-16-22(4)27(21(2)3)19-28(24)29/h7-14,16-19,21H,5-6,15,20H2,1-4H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate has a molecular weight of 547.67 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2394561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).