4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

C22H32N2O4S — CID 71889427

IUPAC4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCC1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)C2CCCCC12
InChIInChI=1S/C22H32N2O4S/c1-16-12-13-24(21-7-3-2-6-20(16)21)22(25)17-8-10-19(11-9-17)29(26,27)23-15-18-5-4-14-28-18/h8-11,16,18,20-21,23H,2-7,12-15H2,1H3
InChIKeyAEFSRUBFMVGIRF-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.18
Rot. Bonds5

About 4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 71889427) has the molecular formula C22H32N2O4S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID71889427
Molecular FormulaC22H32N2O4S
Molecular Weight420.58 g/mol
Exact Mass420.21
IUPAC Name4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCC1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)C2CCCCC12
InChIInChI=1S/C22H32N2O4S/c1-16-12-13-24(21-7-3-2-6-20(16)21)22(25)17-8-10-19(11-9-17)29(26,27)23-15-18-5-4-14-28-18/h8-11,16,18,20-21,23H,2-7,12-15H2,1H3
InChIKeyAEFSRUBFMVGIRF-UHFFFAOYSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dimethylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 120570714
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
N-[4-[(4R,4aR,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]benzenesulfonamide
CID 51724472
1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341313
4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 100740605
4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55347391
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119517490
propan-2-yl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43056423
N-cyclopropyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51163666
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 836688
4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]sulfonyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1460149

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 71889427) is 4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is CC1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)C2CCCCC12.
What is the InChIKey of 4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is AEFSRUBFMVGIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4S/c1-16-12-13-24(21-7-3-2-6-20(16)21)22(25)17-8-10-19(11-9-17)29(26,27)23-15-18-5-4-14-28-18/h8-11,16,18,20-21,23H,2-7,12-15H2,1H3.
What are the key properties of 4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 420.58 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 71889427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).