N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide

C22H28N2O6S — CID 20692693

IUPACN-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESCOc1cc(S(=O)(=O)N2c3ccccc3CCC2C(=O)NC(C)C)cc(OC)c1OC
InChIInChI=1S/C22H28N2O6S/c1-14(2)23-22(25)18-11-10-15-8-6-7-9-17(15)24(18)31(26,27)16-12-19(28-3)21(30-5)20(13-16)29-4/h6-9,12-14,18H,10-11H2,1-5H3,(H,23,25)
InChIKeyMFERZMIBZIQIDY-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.75
Rot. Bonds7

About N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide

N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide (PubChem CID 20692693) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide
PubChem CID20692693
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC NameN-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide
SMILESCOc1cc(S(=O)(=O)N2c3ccccc3CCC2C(=O)NC(C)C)cc(OC)c1OC
InChIInChI=1S/C22H28N2O6S/c1-14(2)23-22(25)18-11-10-15-8-6-7-9-17(15)24(18)31(26,27)16-12-19(28-3)21(30-5)20(13-16)29-4/h6-9,12-14,18H,10-11H2,1-5H3,(H,23,25)
InChIKeyMFERZMIBZIQIDY-UHFFFAOYSA-N
XLogP2.75
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-N-propan-2-yl-2,3-dihydroindole-2-carboxamide
CID 20697348
1-(benzenesulfonyl)-N-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 126803928
(2S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-methyl-2,3-dihydroindole-2-carboxamide
CID 41429154
N-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 29405685
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500
1-(3-carbamoylphenyl)sulfonyl-N-(4-fluorophenyl)-3,4-dihydro-2H-quinoline-2-carboxamide
CID 167828439
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide
CID 108953427
methyl N-[4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]carbamate
CID 2998844
2-(2,3-dihydroindole-1-carbonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 46613887
[(2R)-1-(3,4-difluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 97311670
4-[2,4-dimethoxy-5-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]anilino]-4-oxobutanoic acid
CID 57401205
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2973401

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide?
The IUPAC name of N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide (CID 20692693) is N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide.
What is the SMILES notation for N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide?
The canonical SMILES for N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide is COc1cc(S(=O)(=O)N2c3ccccc3CCC2C(=O)NC(C)C)cc(OC)c1OC.
What is the InChIKey of N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide?
The InChIKey is MFERZMIBZIQIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-14(2)23-22(25)18-11-10-15-8-6-7-9-17(15)24(18)31(26,27)16-12-19(28-3)21(30-5)20(13-16)29-4/h6-9,12-14,18H,10-11H2,1-5H3,(H,23,25).
What are the key properties of N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide?
N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-(3,4,5-trimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-2-carboxamide is sourced from PubChem (CID 20692693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).