N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C22H21ClF2N4O3S — CID 66884965

IUPACN-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCN1CCN(c2cccc(Oc3ncc(NS(=O)(=O)c4ccc(F)cc4F)cc3Cl)c2)CC1
InChIInChI=1S/C22H21ClF2N4O3S/c1-28-7-9-29(10-8-28)17-3-2-4-18(13-17)32-22-19(23)12-16(14-26-22)27-33(30,31)21-6-5-15(24)11-20(21)25/h2-6,11-14,27H,7-10H2,1H3
InChIKeyVANNTJQBHBPGTP-UHFFFAOYSA-N
MW494.95 g/mol
LogP4.36
Rot. Bonds6

About N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 66884965) has the molecular formula C22H21ClF2N4O3S and a molecular weight of 494.95 g/mol. Its IUPAC name is N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID66884965
Molecular FormulaC22H21ClF2N4O3S
Molecular Weight494.95 g/mol
Exact Mass494.10
IUPAC NameN-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCN1CCN(c2cccc(Oc3ncc(NS(=O)(=O)c4ccc(F)cc4F)cc3Cl)c2)CC1
InChIInChI=1S/C22H21ClF2N4O3S/c1-28-7-9-29(10-8-28)17-3-2-4-18(13-17)32-22-19(23)12-16(14-26-22)27-33(30,31)21-6-5-15(24)11-20(21)25/h2-6,11-14,27H,7-10H2,1H3
InChIKeyVANNTJQBHBPGTP-UHFFFAOYSA-N
XLogP4.36
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide with MolForge

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Related Compounds

N-[5-chloro-6-(4-phenylpiperazin-1-yl)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 86764546
1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine
CID 59588917
N-[5-chloro-6-(1-phenylpiperidin-4-yl)oxy-3-pyridinyl]-2-methylbenzenesulfonamide
CID 73352278
4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 141326176
2,4-difluoro-N-[4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]benzenesulfonamide
CID 166200999
2,5-difluoro-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 174398149
N-[2-(dimethylamino)pyrimidin-5-yl]-2,4-difluorobenzenesulfonamide
CID 91968201
(Z)-N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)prop-2-enamide
CID 118736541
2,4-difluoro-N-[4-(4-methylphenoxy)phenyl]benzenesulfonamide
CID 2494967
N-[3-(azepan-1-ylsulfonyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 4996463
5-[2-(2,4-difluorophenyl)sulfonylethenyl]-4-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 121301818
N-[3-[5-chloro-2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]propanamide
CID 164615213

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 66884965) is N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CN1CCN(c2cccc(Oc3ncc(NS(=O)(=O)c4ccc(F)cc4F)cc3Cl)c2)CC1.
What is the InChIKey of N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is VANNTJQBHBPGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O3S/c1-28-7-9-29(10-8-28)17-3-2-4-18(13-17)32-22-19(23)12-16(14-26-22)27-33(30,31)21-6-5-15(24)11-20(21)25/h2-6,11-14,27H,7-10H2,1H3.
What are the key properties of N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 494.95 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-6-[3-(4-methylpiperazin-1-yl)phenoxy]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 66884965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).