N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide

C27H24ClN5O3S — CID 166664137

IUPACN-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccncc3Cl)CC2)ccc1NS(=O)c1cccc2cccnc12
InChIInChI=1S/C27H24ClN5O3S/c1-18-16-20(7-8-23(18)31-37(36)24-6-2-4-19-5-3-10-30-25(19)24)26(34)32-12-14-33(15-13-32)27(35)21-9-11-29-17-22(21)28/h2-11,16-17,31H,12-15H2,1H3
InChIKeyOAEMRVAUPFWTOS-UHFFFAOYSA-N
MW534.04 g/mol
LogP4.32
Rot. Bonds5

About N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide

N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide (PubChem CID 166664137) has the molecular formula C27H24ClN5O3S and a molecular weight of 534.04 g/mol. Its IUPAC name is N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide.

Molecular Properties

Compound NameN-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide
PubChem CID166664137
Molecular FormulaC27H24ClN5O3S
Molecular Weight534.04 g/mol
Exact Mass533.13
IUPAC NameN-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccncc3Cl)CC2)ccc1NS(=O)c1cccc2cccnc12
InChIInChI=1S/C27H24ClN5O3S/c1-18-16-20(7-8-23(18)31-37(36)24-6-2-4-19-5-3-10-30-25(19)24)26(34)32-12-14-33(15-13-32)27(35)21-9-11-29-17-22(21)28/h2-11,16-17,31H,12-15H2,1H3
InChIKeyOAEMRVAUPFWTOS-UHFFFAOYSA-N
XLogP4.32
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.04
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide with MolForge

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Related Compounds

N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 129043270
N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 121290882
N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 170075085
N-[4-[4-(2-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 146583244
1-[3-methyl-4-(sulfinoamino)benzoyl]-4-[2-(trifluoromethyl)pyridine-3-carbonyl]piperazine
CID 129042628
N-[2-methyl-4-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634797
[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545315
[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 129042634
cyclopentyl 4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634947
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836
methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate
CID 66482573
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-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide?
The IUPAC name of N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide (CID 166664137) is N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide.
What is the SMILES notation for N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide?
The canonical SMILES for N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide is Cc1cc(C(=O)N2CCN(C(=O)c3ccncc3Cl)CC2)ccc1NS(=O)c1cccc2cccnc12.
What is the InChIKey of N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide?
The InChIKey is OAEMRVAUPFWTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3S/c1-18-16-20(7-8-23(18)31-37(36)24-6-2-4-19-5-3-10-30-25(19)24)26(34)32-12-14-33(15-13-32)27(35)21-9-11-29-17-22(21)28/h2-11,16-17,31H,12-15H2,1H3.
What are the key properties of N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide?
N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide has a molecular weight of 534.04 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide is sourced from PubChem (CID 166664137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).