N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride

C30H28ClF3N6O2S — CID 127033230

IUPACN-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C30H27F3N6O2S.ClH/c1-42(40,41)38-27-18-36-26-8-6-19(21-14-20-4-2-3-5-25(20)35-17-21)15-23(26)29(27)37-22-7-9-28(24(16-22)30(31,32)33)39-12-10-34-11-13-39;/h2-9,14-18,34,38H,10-13H2,1H3,(H,36,37);1H
InChIKeyQNXUGCMNSMEJDO-UHFFFAOYSA-N
MW629.11 g/mol
LogP6.42
Rot. Bonds6

About N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride

N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride (PubChem CID 127033230) has the molecular formula C30H28ClF3N6O2S and a molecular weight of 629.11 g/mol. Its IUPAC name is N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride
PubChem CID127033230
Molecular FormulaC30H28ClF3N6O2S
Molecular Weight629.11 g/mol
Exact Mass628.16
IUPAC NameN-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C30H27F3N6O2S.ClH/c1-42(40,41)38-27-18-36-26-8-6-19(21-14-20-4-2-3-5-25(20)35-17-21)15-23(26)29(27)37-22-7-9-28(24(16-22)30(31,32)33)39-12-10-34-11-13-39;/h2-9,14-18,34,38H,10-13H2,1H3,(H,36,37);1H
InChIKeyQNXUGCMNSMEJDO-UHFFFAOYSA-N
XLogP6.42
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.11
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride (CID 127033230) is N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1.Cl.
What is the InChIKey of N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride?
The InChIKey is QNXUGCMNSMEJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O2S.ClH/c1-42(40,41)38-27-18-36-26-8-6-19(21-14-20-4-2-3-5-25(20)35-17-21)15-23(26)29(27)37-22-7-9-28(24(16-22)30(31,32)33)39-12-10-34-11-13-39;/h2-9,14-18,34,38H,10-13H2,1H3,(H,36,37);1H.
What are the key properties of N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride?
N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride has a molecular weight of 629.11 g/mol, XLogP of 6.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-quinolin-3-ylquinolin-3-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 127033230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).