(7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

C21H24N2O7S — CID 27938028

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)n(C)c1
InChIInChI=1S/C21H24N2O7S/c1-5-23(6-2)31(26,27)16-11-18(22(3)12-16)21(25)29-13-14-9-20(24)30-19-10-15(28-4)7-8-17(14)19/h7-12H,5-6,13H2,1-4H3
InChIKeyJWWZMYUNKUGWJO-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.53
Rot. Bonds8

About (7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate

(7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (PubChem CID 27938028) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
PubChem CID27938028
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)n(C)c1
InChIInChI=1S/C21H24N2O7S/c1-5-23(6-2)31(26,27)16-11-18(22(3)12-16)21(25)29-13-14-9-20(24)30-19-10-15(28-4)7-8-17(14)19/h7-12H,5-6,13H2,1-4H3
InChIKeyJWWZMYUNKUGWJO-UHFFFAOYSA-N
XLogP2.53
TPSA108.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 4-(ethylsulfamoyl)benzoate
CID 7828090
(7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 18080676
[2-(difluoromethoxy)phenyl]methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 46544901
(7-methoxy-2-oxochromen-4-yl)methyl 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3991487
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469232

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate (CID 27938028) is (7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(=O)oc3cc(OC)ccc23)n(C)c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
The InChIKey is JWWZMYUNKUGWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-5-23(6-2)31(26,27)16-11-18(22(3)12-16)21(25)29-13-14-9-20(24)30-19-10-15(28-4)7-8-17(14)19/h7-12H,5-6,13H2,1-4H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 27938028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).