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

C23H22ClN3O4S — CID 10277001

IUPAC[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(NCc1cccnc1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O4S/c24-19-8-11-21(12-9-19)32(29,30)27-20(10-7-18-5-1-2-6-22(18)27)16-31-23(28)26-15-17-4-3-13-25-14-17/h1-6,8-9,11-14,20H,7,10,15-16H2,(H,26,28)
InChIKeyQFVIGPDORMENRZ-UHFFFAOYSA-N
MW471.97 g/mol
LogP4.17
Rot. Bonds6

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

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate (PubChem CID 10277001) has the molecular formula C23H22ClN3O4S and a molecular weight of 471.97 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate
PubChem CID10277001
Molecular FormulaC23H22ClN3O4S
Molecular Weight471.97 g/mol
Exact Mass471.10
IUPAC Name[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(NCc1cccnc1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN3O4S/c24-19-8-11-21(12-9-19)32(29,30)27-20(10-7-18-5-1-2-6-22(18)27)16-31-23(28)26-15-17-4-3-13-25-14-17/h1-6,8-9,11-14,20H,7,10,15-16H2,(H,26,28)
InChIKeyQFVIGPDORMENRZ-UHFFFAOYSA-N
XLogP4.17
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 54.17
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-(thiophen-2-ylmethyl)carbamate
CID 10277281
[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-3-yl] N-(pyridin-3-ylmethyl)carbamate
CID 10298093
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 20613787
(2S)-1-(4-chlorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 40634690
1-(4-chlorophenyl)sulfonyl-2-(tritiooxymethyl)-3,4-dihydro-2H-quinoline;methanethiol;molecular hydrogen;1,2,3,4-tetrahydroquinolin-2-ylmethanol
CID 159742900
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl] N-(pyridin-4-ylmethyl)carbamate
CID 10161533
N-[[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl]-4-(thiophen-2-ylmethylamino)piperidine-1-carboxamide
CID 45483194
1-[(2S)-2-[(4-chlorophenyl)sulfonylamino]propanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55938622
N-[[4-[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]phenyl]methyl]propan-1-amine
CID 20613803
methyl N-[4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]carbamate
CID 2998844
3-[4-[[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]propanoic acid
CID 8902779

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate (CID 10277001) is [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate is O=C(NCc1cccnc1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is QFVIGPDORMENRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S/c24-19-8-11-21(12-9-19)32(29,30)27-20(10-7-18-5-1-2-6-22(18)27)16-31-23(28)26-15-17-4-3-13-25-14-17/h1-6,8-9,11-14,20H,7,10,15-16H2,(H,26,28).
What are the key properties of [1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate?
[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 471.97 g/mol, XLogP of 4.17, 6 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 N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 10277001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).