[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate

C22H25ClN2O5S — CID 20613787

IUPAC[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1CO
InChIInChI=1S/C22H25ClN2O5S/c23-17-8-11-20(12-9-17)31(28,29)25-19(10-7-16-4-1-2-6-21(16)25)15-30-22(27)24-13-3-5-18(24)14-26/h1-2,4,6,8-9,11-12,18-19,26H,3,5,7,10,13-15H2
InChIKeyQSXKSANBDHNGNL-UHFFFAOYSA-N
MW464.97 g/mol
LogP3.44
Rot. Bonds5

About [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 20613787) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID20613787
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1CO
InChIInChI=1S/C22H25ClN2O5S/c23-17-8-11-20(12-9-17)31(28,29)25-19(10-7-16-4-1-2-6-21(16)25)15-30-22(27)24-13-3-5-18(24)14-26/h1-2,4,6,8-9,11-12,18-19,26H,3,5,7,10,13-15H2
InChIKeyQSXKSANBDHNGNL-UHFFFAOYSA-N
XLogP3.44
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 10163543
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(thiophen-2-ylmethyl)carbamate
CID 10277281
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 10277001
1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol
CID 159742900
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate
CID 58850229
1-(4-chlorophenyl)sulfonyl-2-(trifluoromethyl)-3,4-dihydro-2H-quinoline
CID 67505560
[(2S)-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl (2S)-4-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate
CID 67586041
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 58850263
N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]cyclopentanamine
CID 10227698
N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide
CID 45483194
2-hydroxyethyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 107877422
2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)propyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22275206

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 20613787) is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate is O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCCC1CO.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is QSXKSANBDHNGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c23-17-8-11-20(12-9-17)31(28,29)25-19(10-7-16-4-1-2-6-21(16)25)15-30-22(27)24-13-3-5-18(24)14-26/h1-2,4,6,8-9,11-12,18-19,26H,3,5,7,10,13-15H2.
What are the key properties of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate?
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 464.97 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 20613787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).