N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide

C29H26ClF3N4O4S — CID 146253703

IUPACN-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccc(C(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C29H26ClF3N4O4S/c1-41-25-17-21(35-42(39,40)26-6-2-4-20-5-3-11-34-27(20)26)8-9-22(25)28(38)37-14-12-36(13-15-37)18-19-7-10-23(24(30)16-19)29(31,32)33/h2-11,16-17,35H,12-15,18H2,1H3
InChIKeyKTVGOVAJLGAWER-UHFFFAOYSA-N
MW619.07 g/mol
LogP5.67
Rot. Bonds7

About N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide

N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (PubChem CID 146253703) has the molecular formula C29H26ClF3N4O4S and a molecular weight of 619.07 g/mol. Its IUPAC name is N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
PubChem CID146253703
Molecular FormulaC29H26ClF3N4O4S
Molecular Weight619.07 g/mol
Exact Mass618.13
IUPAC NameN-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccc(C(F)(F)F)c(Cl)c2)CC1
InChIInChI=1S/C29H26ClF3N4O4S/c1-41-25-17-21(35-42(39,40)26-6-2-4-20-5-3-11-34-27(20)26)8-9-22(25)28(38)37-14-12-36(13-15-37)18-19-7-10-23(24(30)16-19)29(31,32)33/h2-11,16-17,35H,12-15,18H2,1H3
InChIKeyKTVGOVAJLGAWER-UHFFFAOYSA-N
XLogP5.67
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.07
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide with MolForge

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Related Compounds

N-[4-[[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl]phenyl]-8-quinolinesulfonamide
CID 49854703
N-[4-[4-hydroxy-4-[2-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86296512
N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 86297892
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide
CID 90418904
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 90418994
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-3-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 90419010
N-[3-(difluoromethoxy)-4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 90419070
N-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 90419093
N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-(difluoromethoxy)phenyl]quinoxaline-5-sulfonamide
CID 90419747
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(difluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 90420059
N-[4-[4-(2-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 90447619
N-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)-3-methoxyphenyl]quinoline-8-sulfonamide
CID 57382917

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide (CID 146253703) is N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is COc1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1C(=O)N1CCN(Cc2ccc(C(F)(F)F)c(Cl)c2)CC1.
What is the InChIKey of N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
The InChIKey is KTVGOVAJLGAWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O4S/c1-41-25-17-21(35-42(39,40)26-6-2-4-20-5-3-11-34-27(20)26)8-9-22(25)28(38)37-14-12-36(13-15-37)18-19-7-10-23(24(30)16-19)29(31,32)33/h2-11,16-17,35H,12-15,18H2,1H3.
What are the key properties of N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide?
N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide has a molecular weight of 619.07 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]-3-methoxyphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 146253703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).