1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide

C23H22N4O7S — CID 90512835

IUPAC1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide
SMILESCc1noc(NS(=O)(=O)c2ccc(NC(=O)C3CN(C(=O)c4ccc5c(c4)OCO5)C3)cc2)c1C
InChIInChI=1S/C23H22N4O7S/c1-13-14(2)25-34-22(13)26-35(30,31)18-6-4-17(5-7-18)24-21(28)16-10-27(11-16)23(29)15-3-8-19-20(9-15)33-12-32-19/h3-9,16,26H,10-12H2,1-2H3,(H,24,28)
InChIKeyMUGSMYPQQOILKI-UHFFFAOYSA-N
MW498.52 g/mol
LogP2.53
Rot. Bonds6

About 1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide

1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide (PubChem CID 90512835) has the molecular formula C23H22N4O7S and a molecular weight of 498.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide
PubChem CID90512835
Molecular FormulaC23H22N4O7S
Molecular Weight498.52 g/mol
Exact Mass498.12
IUPAC Name1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide
SMILESCc1noc(NS(=O)(=O)c2ccc(NC(=O)C3CN(C(=O)c4ccc5c(c4)OCO5)C3)cc2)c1C
InChIInChI=1S/C23H22N4O7S/c1-13-14(2)25-34-22(13)26-35(30,31)18-6-4-17(5-7-18)24-21(28)16-10-27(11-16)23(29)15-3-8-19-20(9-15)33-12-32-19/h3-9,16,26H,10-12H2,1-2H3,(H,24,28)
InChIKeyMUGSMYPQQOILKI-UHFFFAOYSA-N
XLogP2.53
TPSA140.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxole-5-carbonyl)-N-(4-carbamoylphenyl)azetidine-3-carboxamide
CID 90512981
1-(1,3-benzodioxole-5-carbonyl)-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90512866
1-(1,3-benzodioxole-5-carbonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90512891
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785629
(1S,2S,3S,4S)-3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299411
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(5-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128752
trans-(1R,2R)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 1272859
1-(1,3-benzodioxol-5-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55581237
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127964
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 90640067
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4-phenylbenzamide
CID 1107623
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-4-ethylbenzamide
CID 19225858

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide (CID 90512835) is 1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide is Cc1noc(NS(=O)(=O)c2ccc(NC(=O)C3CN(C(=O)c4ccc5c(c4)OCO5)C3)cc2)c1C.
What is the InChIKey of 1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide?
The InChIKey is MUGSMYPQQOILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O7S/c1-13-14(2)25-34-22(13)26-35(30,31)18-6-4-17(5-7-18)24-21(28)16-10-27(11-16)23(29)15-3-8-19-20(9-15)33-12-32-19/h3-9,16,26H,10-12H2,1-2H3,(H,24,28).
What are the key properties of 1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide?
1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide has a molecular weight of 498.52 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxole-5-carbonyl)-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]azetidine-3-carboxamide is sourced from PubChem (CID 90512835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).