N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H25ClF2N4O3S — CID 76527309

IUPACN-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl
InChIInChI=1S/C28H25ClF2N4O3S/c1-18-16-34(17-19-12-21(30)14-22(31)13-19)10-11-35(18)28(36)24-8-7-23(15-25(24)29)33-39(37,38)26-6-2-4-20-5-3-9-32-27(20)26/h2-9,12-15,18,33H,10-11,16-17H2,1H3
InChIKeyBKNOEWCPQDXXPS-UHFFFAOYSA-N
MW571.05 g/mol
LogP5.31
Rot. Bonds6

About N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 76527309) has the molecular formula C28H25ClF2N4O3S and a molecular weight of 571.05 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID76527309
Molecular FormulaC28H25ClF2N4O3S
Molecular Weight571.05 g/mol
Exact Mass570.13
IUPAC NameN-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl
InChIInChI=1S/C28H25ClF2N4O3S/c1-18-16-34(17-19-12-21(30)14-22(31)13-19)10-11-35(18)28(36)24-8-7-23(15-25(24)29)33-39(37,38)26-6-2-4-20-5-3-9-32-27(20)26/h2-9,12-15,18,33H,10-11,16-17H2,1H3
InChIKeyBKNOEWCPQDXXPS-UHFFFAOYSA-N
XLogP5.31
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.05
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

Mitapivat
CID 59634741
Losulazine
CID 54750
Piperazine, 1-((4-chlorophenyl)sulfonyl)-4-(4-((7-(trifluoromethyl)-4-quinolinyl)amino)benzoyl)-
CID 72349
N-cyclohexyl-4-(quinolin-8-ylsulfonylamino)benzamide
CID 1287296
N-[4-(1-piperidinylcarbonyl)phenyl]-8-quinolinesulfonamide
CID 1295703
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
CID 2946654
N-(4-methylphenyl)-4-[(8-quinolinylsulfonyl)amino]benzamide
CID 3556203
N-[4-[4-[dideuterio-(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 168270749
N-[(7S)-7-[[(2S)-2-aminopropanoyl]amino]-5-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-2,6-dichlorobenzamide
CID 72202018
N-[(7R)-7-[[(2S)-2-aminopropanoyl]amino]-5-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-2,6-dichlorobenzamide
CID 72202165
2-chloro-6-fluoro-N-[(7R)-7-(2-oxopyrrolidin-1-yl)-5-[3-(trifluoromethyl)phenyl]sulfonyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]benzamide
CID 72202756
N-[4-[4-(3,3-difluoropropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 78427765

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 76527309) is N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl.
What is the InChIKey of N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is BKNOEWCPQDXXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N4O3S/c1-18-16-34(17-19-12-21(30)14-22(31)13-19)10-11-35(18)28(36)24-8-7-23(15-25(24)29)33-39(37,38)26-6-2-4-20-5-3-9-32-27(20)26/h2-9,12-15,18,33H,10-11,16-17H2,1H3.
What are the key properties of N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 571.05 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 76527309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).