[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate

C24H29ClFN3O4S — CID 20613794

IUPAC[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate
SMILESCN1CCC(N(C)C(=O)OCC2CCc3ccc(F)cc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClFN3O4S/c1-27-13-11-20(12-14-27)28(2)24(30)33-16-21-8-4-17-3-7-19(26)15-23(17)29(21)34(31,32)22-9-5-18(25)6-10-22/h3,5-7,9-10,15,20-21H,4,8,11-14,16H2,1-2H3
InChIKeyQBBMAWRGIJQCQW-UHFFFAOYSA-N
MW510.03 g/mol
LogP4.15
Rot. Bonds5

About [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate

[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate (PubChem CID 20613794) has the molecular formula C24H29ClFN3O4S and a molecular weight of 510.03 g/mol. Its IUPAC name is [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate
PubChem CID20613794
Molecular FormulaC24H29ClFN3O4S
Molecular Weight510.03 g/mol
Exact Mass509.16
IUPAC Name[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate
SMILESCN1CCC(N(C)C(=O)OCC2CCc3ccc(F)cc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClFN3O4S/c1-27-13-11-20(12-14-27)28(2)24(30)33-16-21-8-4-17-3-7-19(26)15-23(17)29(21)34(31,32)22-9-5-18(25)6-10-22/h3,5-7,9-10,15,20-21H,4,8,11-14,16H2,1-2H3
InChIKeyQBBMAWRGIJQCQW-UHFFFAOYSA-N
XLogP4.15
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate?
The IUPAC name of [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate (CID 20613794) is [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate?
The canonical SMILES for [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate is CN1CCC(N(C)C(=O)OCC2CCc3ccc(F)cc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate?
The InChIKey is QBBMAWRGIJQCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O4S/c1-27-13-11-20(12-14-27)28(2)24(30)33-16-21-8-4-17-3-7-19(26)15-23(17)29(21)34(31,32)22-9-5-18(25)6-10-22/h3,5-7,9-10,15,20-21H,4,8,11-14,16H2,1-2H3.
What are the key properties of [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate?
[1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate has a molecular weight of 510.03 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)sulfonyl-7-fluoro-3,4-dihydro-2H-quinolin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate is sourced from PubChem (CID 20613794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).