[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate

C22H20ClN3O4S — CID 10298093

IUPAC[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(NCc1cccnc1)OC1Cc2ccccc2N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H20ClN3O4S/c23-18-7-9-20(10-8-18)31(28,29)26-15-19(12-17-5-1-2-6-21(17)26)30-22(27)25-14-16-4-3-11-24-13-16/h1-11,13,19H,12,14-15H2,(H,25,27)
InChIKeyHFTVVMXYVSLCEM-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.78
Rot. Bonds5

About [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate (PubChem CID 10298093) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate
PubChem CID10298093
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(NCc1cccnc1)OC1Cc2ccccc2N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H20ClN3O4S/c23-18-7-9-20(10-8-18)31(28,29)26-15-19(12-17-5-1-2-6-21(17)26)30-22(27)25-14-16-4-3-11-24-13-16/h1-11,13,19H,12,14-15H2,(H,25,27)
InChIKeyHFTVVMXYVSLCEM-UHFFFAOYSA-N
XLogP3.78
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-ylmethyl)carbamate
CID 10161533
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 10277001
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-methyl-N-pyridin-2-ylcarbamate
CID 67297196
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy-trimethylsilane
CID 67561869
[(3R)-1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-methyl-N-(1-methylpiperidin-4-yl)carbamate
CID 129382704
(2S)-1-(4-chlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 40634690
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-butyl-N-[3-(methylamino)propyl]carbamate;propane
CID 142212520
2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxo-N-(pyridin-3-ylmethyl)acetamide
CID 108506767
4-(4-chlorophenyl)sulfonyl-N-[(3-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43907197
4-(4-chlorophenyl)sulfonyl-N-[(4-imidazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43886853
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)acetamide
CID 1073007
(3S)-1-(4-chlorophenyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 796278

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate (CID 10298093) is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate is O=C(NCc1cccnc1)OC1Cc2ccccc2N(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is HFTVVMXYVSLCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c23-18-7-9-20(10-8-18)31(28,29)26-15-19(12-17-5-1-2-6-21(17)26)30-22(27)25-14-16-4-3-11-24-13-16/h1-11,13,19H,12,14-15H2,(H,25,27).
What are the key properties of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate?
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 457.94 g/mol, XLogP of 3.78, 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-3-yl] N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 10298093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).