methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate

C22H24N2O5S — CID 55433839

IUPACmethyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C22H24N2O5S/c1-29-22(26)17-8-6-16(7-9-17)21(25)24-14-4-5-18-15-19(10-11-20(18)24)30(27,28)23-12-2-3-13-23/h6-11,15H,2-5,12-14H2,1H3
InChIKeySNQMYBWZRQBCRG-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.85
Rot. Bonds4

About methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate

methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate (PubChem CID 55433839) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate
PubChem CID55433839
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Namemethyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIInChI=1S/C22H24N2O5S/c1-29-22(26)17-8-6-16(7-9-17)21(25)24-14-4-5-18-15-19(10-11-20(18)24)30(27,28)23-12-2-3-13-23/h6-11,15H,2-5,12-14H2,1H3
InChIKeySNQMYBWZRQBCRG-UHFFFAOYSA-N
XLogP2.85
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17440794
[4-(difluoromethoxy)phenyl]-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17414251
(4-ethoxy-3-methoxyphenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55433921
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 55661488
1-methyl-4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)pyridin-2-one
CID 55574428
4-(5-piperidin-1-ylsulfonyl-2,3-dihydroindole-1-carbonyl)benzamide
CID 55438572
(3-methyl-4-nitrophenyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26466057
(3-methoxyphenyl)-(5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17418564
(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 55661323
(3-chlorophenyl)-(6-piperidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 17248252
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
(2-fluoro-4-pyridinyl)-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 52733546

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate?
The IUPAC name of methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate (CID 55433839) is methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate?
The canonical SMILES for methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1.
What is the InChIKey of methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate?
The InChIKey is SNQMYBWZRQBCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-29-22(26)17-8-6-16(7-9-17)21(25)24-14-4-5-18-15-19(10-11-20(18)24)30(27,28)23-12-2-3-13-23/h6-11,15H,2-5,12-14H2,1H3.
What are the key properties of methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate?
methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate has a molecular weight of 428.51 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzoate is sourced from PubChem (CID 55433839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).