3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide

C42H43ClFN5O7S — CID 11377844

IUPAC3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C42H43ClFN5O7S/c1-28-24-38(35-26-31(43)9-17-36(35)46-28)45-19-23-49(57(53,54)34-14-12-33(55-2)13-15-34)22-18-41(51)47-37-16-8-30(42(52)48-20-4-3-5-21-48)25-40(37)56-27-39(50)29-6-10-32(44)11-7-29/h6-17,24-26H,3-5,18-23,27H2,1-2H3,(H,45,46)(H,47,51)
InChIKeyWGZQGEUATYEVRD-UHFFFAOYSA-N
MW816.35 g/mol
LogP7.36
Rot. Bonds16

About 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide

3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide (PubChem CID 11377844) has the molecular formula C42H43ClFN5O7S and a molecular weight of 816.35 g/mol. Its IUPAC name is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide
PubChem CID11377844
Molecular FormulaC42H43ClFN5O7S
Molecular Weight816.35 g/mol
Exact Mass815.26
IUPAC Name3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C42H43ClFN5O7S/c1-28-24-38(35-26-31(43)9-17-36(35)46-28)45-19-23-49(57(53,54)34-14-12-33(55-2)13-15-34)22-18-41(51)47-37-16-8-30(42(52)48-20-4-3-5-21-48)25-40(37)56-27-39(50)29-6-10-32(44)11-7-29/h6-17,24-26H,3-5,18-23,27H2,1-2H3,(H,45,46)(H,47,51)
InChIKeyWGZQGEUATYEVRD-UHFFFAOYSA-N
XLogP7.36
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.35
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide?
The IUPAC name of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide (CID 11377844) is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide.
What is the SMILES notation for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide?
The canonical SMILES for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide is COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2OCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide?
The InChIKey is WGZQGEUATYEVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClFN5O7S/c1-28-24-38(35-26-31(43)9-17-36(35)46-28)45-19-23-49(57(53,54)34-14-12-33(55-2)13-15-34)22-18-41(51)47-37-16-8-30(42(52)48-20-4-3-5-21-48)25-40(37)56-27-39(50)29-6-10-32(44)11-7-29/h6-17,24-26H,3-5,18-23,27H2,1-2H3,(H,45,46)(H,47,51).
What are the key properties of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide?
3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide has a molecular weight of 816.35 g/mol, XLogP of 7.36, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-oxoethoxy]-4-(piperidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 11377844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).