4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide

C27H29FN6O3S — CID 24996271

IUPAC4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1ccc(CN2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H29FN6O3S/c1-33-13-15-34(16-14-33)18-19-7-10-21(37-2)17-25(19)31-26-27(30-24-6-4-3-5-23(24)29-26)32-38(35,36)22-11-8-20(28)9-12-22/h3-12,17H,13-16,18H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyVAIACFIEFAXIRD-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.07
Rot. Bonds8

About 4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide

4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 24996271) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide
PubChem CID24996271
Molecular FormulaC27H29FN6O3S
Molecular Weight536.63 g/mol
Exact Mass536.20
IUPAC Name4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1ccc(CN2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H29FN6O3S/c1-33-13-15-34(16-14-33)18-19-7-10-21(37-2)17-25(19)31-26-27(30-24-6-4-3-5-23(24)29-26)32-38(35,36)22-11-8-20(28)9-12-22/h3-12,17H,13-16,18H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyVAIACFIEFAXIRD-UHFFFAOYSA-N
XLogP4.07
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-(3,5-Dimethoxyphenylamino)quinoxalin-2-yl)-4-fluorobenzenesulfonamide
CID 1627922
4-methoxy-N-[3-(prop-2-enylamino)quinoxalin-2-yl]benzenesulfonamide
CID 1636052
4-chloro-N-{3-[(3-methoxyphenyl)amino]-6-methylquinoxalin-2-yl}benzenesulfonamide
CID 4271420
6,7-Dimethoxy-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinazolin-4-amine
CID 11363627
N-[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]-4-[(dimethylamino)methyl]benzenesulfonamide
CID 16036739
5-((1-(2-Fluorophenylsulfonyl)piperidin-4-yl)methoxy)quinazoline-2,4-diamine
CID 25002763
4-(dimethylamino)-3-[[7-(3-methoxypropoxy)quinazolin-4-yl]amino]-N-methylbenzenesulfonamide
CID 52932915
4-(dimethylamino)-N-methyl-3-[[7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]benzenesulfonamide
CID 52932917
1-(4-methoxybenzyl)-3-(phenylsulfonyl)-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline
CID 2001676
1-(4-methoxyphenethyl)-3-(phenylsulfonyl)-2,3-dihydro-1H-imidazo[4,5-b]quinoxaline
CID 2014189
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]quinoxalin-2-yl]benzenesulfonamide
CID 4878685
N-(4-methoxybenzyl)-6-(piperidin-1-ylsulfonyl)quinolin-2-amine
CID 16024728

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide (CID 24996271) is 4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide is COc1ccc(CN2CCN(C)CC2)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is VAIACFIEFAXIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-33-13-15-34(16-14-33)18-19-7-10-21(37-2)17-25(19)31-26-27(30-24-6-4-3-5-23(24)29-26)32-38(35,36)22-11-8-20(28)9-12-22/h3-12,17H,13-16,18H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide?
4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 536.63 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]anilino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 24996271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).