N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide

C29H27F2N5O3S — CID 121290882

IUPACN-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
SMILESCc1ncccc1C(=O)N1CCN(C(=O)c2ccc(NS(=O)c3cccc4cccnc34)c(C(C)(F)F)c2)CC1
InChIInChI=1S/C29H27F2N5O3S/c1-19-22(8-5-12-32-19)28(38)36-16-14-35(15-17-36)27(37)21-10-11-24(23(18-21)29(2,30)31)34-40(39)25-9-3-6-20-7-4-13-33-26(20)25/h3-13,18,34H,14-17H2,1-2H3
InChIKeyGMISKJZSHIKENP-UHFFFAOYSA-N
MW563.63 g/mol
LogP4.78
Rot. Bonds6

About N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide

N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide (PubChem CID 121290882) has the molecular formula C29H27F2N5O3S and a molecular weight of 563.63 g/mol. Its IUPAC name is N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide.

Molecular Properties

Compound NameN-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
PubChem CID121290882
Molecular FormulaC29H27F2N5O3S
Molecular Weight563.63 g/mol
Exact Mass563.18
IUPAC NameN-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
SMILESCc1ncccc1C(=O)N1CCN(C(=O)c2ccc(NS(=O)c3cccc4cccnc34)c(C(C)(F)F)c2)CC1
InChIInChI=1S/C29H27F2N5O3S/c1-19-22(8-5-12-32-19)28(38)36-16-14-35(15-17-36)27(37)21-10-11-24(23(18-21)29(2,30)31)34-40(39)25-9-3-6-20-7-4-13-33-26(20)25/h3-13,18,34H,14-17H2,1-2H3
InChIKeyGMISKJZSHIKENP-UHFFFAOYSA-N
XLogP4.78
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide
CID 166664137
N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 129043270
N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 170075085
1-[3-methyl-4-(sulfinoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129042628
N-[2-(trifluoromethyl)-4-[4-[5-(trifluoromethyl)pyridine-3-carbonyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 134404473
N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 146583244
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836
tert-butyl 3-[4-(quinolin-8-ylsulfinylamino)benzoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 141473568
cyclopentane;methyl 4-[4-(quinolin-8-ylsulfonylamino)-3-(trifluoromethoxy)benzoyl]piperazine-1-carboxylate
CID 174712671
[4-(benzo[f]quinoline-5-carbonyl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55785012
N-[2-methyl-4-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634797
N-[4-[4-[(3-butoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 146253726

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The IUPAC name of N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide (CID 121290882) is N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide.
What is the SMILES notation for N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The canonical SMILES for N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide is Cc1ncccc1C(=O)N1CCN(C(=O)c2ccc(NS(=O)c3cccc4cccnc34)c(C(C)(F)F)c2)CC1.
What is the InChIKey of N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The InChIKey is GMISKJZSHIKENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3S/c1-19-22(8-5-12-32-19)28(38)36-16-14-35(15-17-36)27(37)21-10-11-24(23(18-21)29(2,30)31)34-40(39)25-9-3-6-20-7-4-13-33-26(20)25/h3-13,18,34H,14-17H2,1-2H3.
What are the key properties of N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide has a molecular weight of 563.63 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide is sourced from PubChem (CID 121290882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).