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

C42H45ClFN5O8S — CID 11251431

IUPAC3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-hydroxyethoxy]-4-(4-hydroxypiperidine-1-carbonyl)phenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCC(O)CC3)cc2OCC(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C42H45ClFN5O8S/c1-27-23-38(35-25-30(43)6-14-36(35)46-27)45-18-22-49(58(54,55)34-11-9-33(56-2)10-12-34)21-17-41(52)47-37-13-5-29(42(53)48-19-15-32(50)16-20-48)24-40(37)57-26-39(51)28-3-7-31(44)8-4-28/h3-14,23-25,32,39,50-51H,15-22,26H2,1-2H3,(H,45,46)(H,47,52)
InChIKeyYCNQOPQBEZUILV-UHFFFAOYSA-N
MW834.37 g/mol
LogP6.19
Rot. Bonds16

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

3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-hydroxyethoxy]-4-(4-hydroxypiperidine-1-carbonyl)phenyl]propanamide (PubChem CID 11251431) has the molecular formula C42H45ClFN5O8S and a molecular weight of 834.37 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-hydroxyethoxy]-4-(4-hydroxypiperidine-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-hydroxyethoxy]-4-(4-hydroxypiperidine-1-carbonyl)phenyl]propanamide
PubChem CID11251431
Molecular FormulaC42H45ClFN5O8S
Molecular Weight834.37 g/mol
Exact Mass833.27
IUPAC Name3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-hydroxyethoxy]-4-(4-hydroxypiperidine-1-carbonyl)phenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCC(O)CC3)cc2OCC(O)c2ccc(F)cc2)cc1
InChIInChI=1S/C42H45ClFN5O8S/c1-27-23-38(35-25-30(43)6-14-36(35)46-27)45-18-22-49(58(54,55)34-11-9-33(56-2)10-12-34)21-17-41(52)47-37-13-5-29(42(53)48-19-15-32(50)16-20-48)24-40(37)57-26-39(51)28-3-7-31(44)8-4-28/h3-14,23-25,32,39,50-51H,15-22,26H2,1-2H3,(H,45,46)(H,47,52)
InChIKeyYCNQOPQBEZUILV-UHFFFAOYSA-N
XLogP6.19
TPSA170.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.37
LogP ≤ 56.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-hydroxyethoxy]-4-(4-hydroxypiperidine-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-hydroxyethoxy]-4-(4-hydroxypiperidine-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-hydroxyethoxy]-4-(4-hydroxypiperidine-1-carbonyl)phenyl]propanamide (CID 11251431) is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-hydroxyethoxy]-4-(4-hydroxypiperidine-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-hydroxyethoxy]-4-(4-hydroxypiperidine-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-hydroxyethoxy]-4-(4-hydroxypiperidine-1-carbonyl)phenyl]propanamide is COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCC(O)CC3)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-hydroxyethoxy]-4-(4-hydroxypiperidine-1-carbonyl)phenyl]propanamide?
The InChIKey is YCNQOPQBEZUILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45ClFN5O8S/c1-27-23-38(35-25-30(43)6-14-36(35)46-27)45-18-22-49(58(54,55)34-11-9-33(56-2)10-12-34)21-17-41(52)47-37-13-5-29(42(53)48-19-15-32(50)16-20-48)24-40(37)57-26-39(51)28-3-7-31(44)8-4-28/h3-14,23-25,32,39,50-51H,15-22,26H2,1-2H3,(H,45,46)(H,47,52).
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-hydroxyethoxy]-4-(4-hydroxypiperidine-1-carbonyl)phenyl]propanamide?
3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[2-(4-fluorophenyl)-2-hydroxyethoxy]-4-(4-hydroxypiperidine-1-carbonyl)phenyl]propanamide has a molecular weight of 834.37 g/mol, XLogP of 6.19, 16 rotatable bonds, 4 hydrogen bond donors, and 10 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-hydroxyethoxy]-4-(4-hydroxypiperidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 11251431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).