N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide

C21H24N2O5S — CID 97070849

IUPACN-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@H]3CC(C)(C)OC3=O)cc2)cc1C
InChIInChI=1S/C21H24N2O5S/c1-13-5-8-16(11-14(13)2)23-29(26,27)17-9-6-15(7-10-17)19(24)22-18-12-21(3,4)28-20(18)25/h5-11,18,23H,12H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyRETBERAGIFNEBS-SFHVURJKSA-N
MW416.50 g/mol
LogP2.93
Rot. Bonds5

About N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide

N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide (PubChem CID 97070849) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide
PubChem CID97070849
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@H]3CC(C)(C)OC3=O)cc2)cc1C
InChIInChI=1S/C21H24N2O5S/c1-13-5-8-16(11-14(13)2)23-29(26,27)17-9-6-15(7-10-17)19(24)22-18-12-21(3,4)28-20(18)25/h5-11,18,23H,12H2,1-4H3,(H,22,24)/t18-/m0/s1
InChIKeyRETBERAGIFNEBS-SFHVURJKSA-N
XLogP2.93
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,4-dimethylphenyl)sulfamoyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 17498159
4-[(3,4-dimethylphenyl)sulfamoyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 25391523
3-[(3,4-dimethylphenyl)sulfamoyl]-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-4-methylbenzamide
CID 126414918
N-(3,4-dimethylphenyl)-4-(2-methylmorpholine-4-carbonyl)benzenesulfonamide
CID 46674476
N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 17222218
4-[(3,4-dimethylphenyl)sulfamoyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 22108828
4-[(3,4-dimethylphenyl)sulfamoyl]-N-(3-fluorophenyl)benzamide
CID 26579304
4-N-(3,4-dimethylphenyl)-1-N-methylbenzene-1,4-disulfonamide
CID 46555814
1-N-cyclopropyl-4-N-(3,4-dimethylphenyl)benzene-1,4-disulfonamide
CID 35506541
N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 26593901
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(methanesulfonamido)benzamide
CID 41368497
methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]benzoate
CID 26886837

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide (CID 97070849) is N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide is Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N[C@H]3CC(C)(C)OC3=O)cc2)cc1C.
What is the InChIKey of N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide?
The InChIKey is RETBERAGIFNEBS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-13-5-8-16(11-14(13)2)23-29(26,27)17-9-6-15(7-10-17)19(24)22-18-12-21(3,4)28-20(18)25/h5-11,18,23H,12H2,1-4H3,(H,22,24)/t18-/m0/s1.
What are the key properties of N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide?
N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide has a molecular weight of 416.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5,5-dimethyl-2-oxooxolan-3-yl]-4-[(3,4-dimethylphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 97070849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).