3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid

C23H29N3O4S — CID 67440389

IUPAC3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCN1CCC(NS(=O)(=O)c2cccc(C3Nc4ccc(C(=O)O)cc4CC3(C)C)c2)C1
InChIInChI=1S/C23H29N3O4S/c1-23(2)13-17-11-16(22(27)28)7-8-20(17)24-21(23)15-5-4-6-19(12-15)31(29,30)25-18-9-10-26(3)14-18/h4-8,11-12,18,21,24-25H,9-10,13-14H2,1-3H3,(H,27,28)
InChIKeyVXHMVKQLXVDCGE-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.10
Rot. Bonds5

About 3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid

3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 67440389) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID67440389
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCN1CCC(NS(=O)(=O)c2cccc(C3Nc4ccc(C(=O)O)cc4CC3(C)C)c2)C1
InChIInChI=1S/C23H29N3O4S/c1-23(2)13-17-11-16(22(27)28)7-8-20(17)24-21(23)15-5-4-6-19(12-15)31(29,30)25-18-9-10-26(3)14-18/h4-8,11-12,18,21,24-25H,9-10,13-14H2,1-3H3,(H,27,28)
InChIKeyVXHMVKQLXVDCGE-UHFFFAOYSA-N
XLogP3.10
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid with MolForge

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Related Compounds

2-[4-fluoro-3-[(3-fluorophenyl)sulfonylamino]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67440485
3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 58476279
3-amino-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949568
2-(3-bromo-4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 67464672
3,3-dimethyl-2-(4-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 53491833
2-[3-(3,3-dimethyl-6-methylsulfonyl-2,4-dihydro-1H-quinolin-2-yl)anilino]-2-methylpropanoic acid
CID 67440484
3-(chloromethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 114279731
methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate
CID 100692122
2-(3-fluoro-5-piperazin-1-ylphenyl)-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 53491832
5-[(1-methylpyrrolidin-3-yl)sulfamoyl]thiophene-3-carboxylic acid
CID 61356204
2-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3,3-dimethyl-2,4-dihydro-1H-quinoline-6-carboxylic acid
CID 58476145
N-tert-butyl-4-[3-[3,3-dimethyl-6-(2-methylsulfonylacetyl)-2,4-dihydro-1H-quinolin-2-yl]phenyl]benzamide
CID 163553534

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 67440389) is 3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid is CN1CCC(NS(=O)(=O)c2cccc(C3Nc4ccc(C(=O)O)cc4CC3(C)C)c2)C1.
What is the InChIKey of 3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is VXHMVKQLXVDCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-23(2)13-17-11-16(22(27)28)7-8-20(17)24-21(23)15-5-4-6-19(12-15)31(29,30)25-18-9-10-26(3)14-18/h4-8,11-12,18,21,24-25H,9-10,13-14H2,1-3H3,(H,27,28).
What are the key properties of 3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid?
3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 443.57 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[3-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 67440389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).