(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide

C24H25ClFN3O4S — CID 155127742

IUPAC(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide
SMILESCc1cc(-c2ccc(F)cc2Cl)c2ccc(OC(C)C(=O)N3CCC[C@@H](S(N)(=O)=O)C3)cc2n1
InChIInChI=1S/C24H25ClFN3O4S/c1-14-10-21(19-7-5-16(26)11-22(19)25)20-8-6-17(12-23(20)28-14)33-15(2)24(30)29-9-3-4-18(13-29)34(27,31)32/h5-8,10-12,15,18H,3-4,9,13H2,1-2H3,(H2,27,31,32)/t15?,18-/m1/s1
InChIKeyULIWQBNFFOEMCX-KPMSDPLLSA-N
MW506.00 g/mol
LogP4.05
Rot. Bonds5

About (3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide

(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide (PubChem CID 155127742) has the molecular formula C24H25ClFN3O4S and a molecular weight of 506.00 g/mol. Its IUPAC name is (3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide.

Molecular Properties

Compound Name(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide
PubChem CID155127742
Molecular FormulaC24H25ClFN3O4S
Molecular Weight506.00 g/mol
Exact Mass505.12
IUPAC Name(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide
SMILESCc1cc(-c2ccc(F)cc2Cl)c2ccc(OC(C)C(=O)N3CCC[C@@H](S(N)(=O)=O)C3)cc2n1
InChIInChI=1S/C24H25ClFN3O4S/c1-14-10-21(19-7-5-16(26)11-22(19)25)20-8-6-17(12-23(20)28-14)33-15(2)24(30)29-9-3-4-18(13-29)34(27,31)32/h5-8,10-12,15,18H,3-4,9,13H2,1-2H3,(H2,27,31,32)/t15?,18-/m1/s1
InChIKeyULIWQBNFFOEMCX-KPMSDPLLSA-N
XLogP4.05
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide?
The IUPAC name of (3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide (CID 155127742) is (3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide.
What is the SMILES notation for (3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide?
The canonical SMILES for (3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide is Cc1cc(-c2ccc(F)cc2Cl)c2ccc(OC(C)C(=O)N3CCC[C@@H](S(N)(=O)=O)C3)cc2n1.
What is the InChIKey of (3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide?
The InChIKey is ULIWQBNFFOEMCX-KPMSDPLLSA-N. The full InChI is InChI=1S/C24H25ClFN3O4S/c1-14-10-21(19-7-5-16(26)11-22(19)25)20-8-6-17(12-23(20)28-14)33-15(2)24(30)29-9-3-4-18(13-29)34(27,31)32/h5-8,10-12,15,18H,3-4,9,13H2,1-2H3,(H2,27,31,32)/t15?,18-/m1/s1.
What are the key properties of (3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide?
(3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide has a molecular weight of 506.00 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[4-(2-chloro-4-fluorophenyl)-2-methylquinolin-7-yl]oxypropanoyl]piperidine-3-sulfonamide is sourced from PubChem (CID 155127742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).