N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine

C33H30ClFN4O3S — CID 118364936

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccc4nccc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1
InChIInChI=1S/C33H30ClFN4O3S/c1-38-15-17-39(18-16-38)43(40,41)28-9-5-24(6-10-28)25-7-11-31-29(20-25)32(13-14-36-31)37-27-8-12-33(30(34)21-27)42-22-23-3-2-4-26(35)19-23/h2-14,19-21H,15-18,22H2,1H3,(H,36,37)
InChIKeyGUJKXMUSIYADBM-UHFFFAOYSA-N
MW617.15 g/mol
LogP6.95
Rot. Bonds8

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine (PubChem CID 118364936) has the molecular formula C33H30ClFN4O3S and a molecular weight of 617.15 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine
PubChem CID118364936
Molecular FormulaC33H30ClFN4O3S
Molecular Weight617.15 g/mol
Exact Mass616.17
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccc4nccc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1
InChIInChI=1S/C33H30ClFN4O3S/c1-38-15-17-39(18-16-38)43(40,41)28-9-5-24(6-10-28)25-7-11-31-29(20-25)32(13-14-36-31)37-27-8-12-33(30(34)21-27)42-22-23-3-2-4-26(35)19-23/h2-14,19-21H,15-18,22H2,1H3,(H,36,37)
InChIKeyGUJKXMUSIYADBM-UHFFFAOYSA-N
XLogP6.95
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.15
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine (CID 118364936) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine is CN1CCN(S(=O)(=O)c2ccc(-c3ccc4nccc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)cc2)CC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine?
The InChIKey is GUJKXMUSIYADBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClFN4O3S/c1-38-15-17-39(18-16-38)43(40,41)28-9-5-24(6-10-28)25-7-11-31-29(20-25)32(13-14-36-31)37-27-8-12-33(30(34)21-27)42-22-23-3-2-4-26(35)19-23/h2-14,19-21H,15-18,22H2,1H3,(H,36,37).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine has a molecular weight of 617.15 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine is sourced from PubChem (CID 118364936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).