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

C22H20ClN3O4S — CID 10161533

IUPAC[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-ylmethyl)carbamate
SMILESO=C(NCc1ccncc1)OC1Cc2ccccc2N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H20ClN3O4S/c23-18-5-7-20(8-6-18)31(28,29)26-15-19(13-17-3-1-2-4-21(17)26)30-22(27)25-14-16-9-11-24-12-10-16/h1-12,19H,13-15H2,(H,25,27)
InChIKeyOTEDRIANIRMVMR-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.78
Rot. Bonds5

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

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-ylmethyl)carbamate (PubChem CID 10161533) 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-4-ylmethyl)carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-ylmethyl)carbamate
PubChem CID10161533
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-4-ylmethyl)carbamate
SMILESO=C(NCc1ccncc1)OC1Cc2ccccc2N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H20ClN3O4S/c23-18-5-7-20(8-6-18)31(28,29)26-15-19(13-17-3-1-2-4-21(17)26)30-22(27)25-14-16-9-11-24-12-10-16/h1-12,19H,13-15H2,(H,25,27)
InChIKeyOTEDRIANIRMVMR-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-ylmethyl)carbamate?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-ylmethyl)carbamate (CID 10161533) is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-ylmethyl)carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-ylmethyl)carbamate?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-ylmethyl)carbamate is O=C(NCc1ccncc1)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-4-ylmethyl)carbamate?
The InChIKey is OTEDRIANIRMVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c23-18-5-7-20(8-6-18)31(28,29)26-15-19(13-17-3-1-2-4-21(17)26)30-22(27)25-14-16-9-11-24-12-10-16/h1-12,19H,13-15H2,(H,25,27).
What are the key properties of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-ylmethyl)carbamate?
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-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-4-ylmethyl)carbamate is sourced from PubChem (CID 10161533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).