N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide

C24H27F3N4O4S — CID 123596975

IUPACN-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide
SMILESCC(F)(F)CCC1(O)CCN(C(O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2F)CC1
InChIInChI=1S/C24H27F3N4O4S/c1-23(26,27)7-8-24(33)9-13-31(14-10-24)22(32)17-6-5-16(15-18(17)25)30-36(34,35)20-4-2-3-19-21(20)29-12-11-28-19/h2-6,11-12,15,22,30,32-33H,7-10,13-14H2,1H3
InChIKeyMBLMMPUZQRKTRI-UHFFFAOYSA-N
MW524.57 g/mol
LogP3.82
Rot. Bonds8

About N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide

N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide (PubChem CID 123596975) has the molecular formula C24H27F3N4O4S and a molecular weight of 524.57 g/mol. Its IUPAC name is N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide
PubChem CID123596975
Molecular FormulaC24H27F3N4O4S
Molecular Weight524.57 g/mol
Exact Mass524.17
IUPAC NameN-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide
SMILESCC(F)(F)CCC1(O)CCN(C(O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2F)CC1
InChIInChI=1S/C24H27F3N4O4S/c1-23(26,27)7-8-24(33)9-13-31(14-10-24)22(32)17-6-5-16(15-18(17)25)30-36(34,35)20-4-2-3-19-21(20)29-12-11-28-19/h2-6,11-12,15,22,30,32-33H,7-10,13-14H2,1H3
InChIKeyMBLMMPUZQRKTRI-UHFFFAOYSA-N
XLogP3.82
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-(3,3-difluorobutyl)-4-hydroxypiperidine-1-carbonyl]-3-fluorophenyl]-4,5-dihydro-3H-1-benzazepine-9-sulfonamide
CID 163753147
N-[4-[4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 140701366
N-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 67013095
N-(3-fluoro-4-propan-2-ylphenyl)-2,3-dihydroxybenzenesulfonamide
CID 143550376
4-bromo-N-[1-(2,4-difluorophenyl)-2-fluoroethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 11180556
N-[4-[4-[(2,6-difluorophenyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90418920
N-(3-methyl-4-propan-2-ylphenyl)quinoline-8-sulfonamide
CID 5095146
N-[2-fluoro-4-[hydroxy-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]quinoline-8-sulfonamide
CID 170404277
ethane;2-(quinoxalin-5-ylsulfonylamino)benzoic acid
CID 90727760
methyl 2-(quinoxalin-5-ylsulfonylamino)-4-(trifluoromethyl)benzoate
CID 67200346
N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-fluoro-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 11318350

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide?
The IUPAC name of N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide (CID 123596975) is N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide.
What is the SMILES notation for N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide?
The canonical SMILES for N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide is CC(F)(F)CCC1(O)CCN(C(O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2F)CC1.
What is the InChIKey of N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide?
The InChIKey is MBLMMPUZQRKTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4S/c1-23(26,27)7-8-24(33)9-13-31(14-10-24)22(32)17-6-5-16(15-18(17)25)30-36(34,35)20-4-2-3-19-21(20)29-12-11-28-19/h2-6,11-12,15,22,30,32-33H,7-10,13-14H2,1H3.
What are the key properties of N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide?
N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide has a molecular weight of 524.57 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3,3-difluorobutyl)-4-hydroxypiperidin-1-yl]-hydroxymethyl]-3-fluorophenyl]quinoxaline-5-sulfonamide is sourced from PubChem (CID 123596975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).