[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone

C25H30N4O4S — CID 158072527

IUPAC[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone
SMILESCCCCC1(O)CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4nc(N)cnc34)cc2)CC1
InChIInChI=1S/C25H30N4O4S/c1-2-3-11-25(31)12-14-29(15-13-25)24(30)19-9-7-18(8-10-19)17-34(32,33)21-6-4-5-20-23(21)27-16-22(26)28-20/h4-10,16,31H,2-3,11-15,17H2,1H3,(H2,26,28)
InChIKeyFLZIUBFUQNVNIV-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.34
Rot. Bonds7

About [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone

[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone (PubChem CID 158072527) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone
PubChem CID158072527
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone
SMILESCCCCC1(O)CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4nc(N)cnc34)cc2)CC1
InChIInChI=1S/C25H30N4O4S/c1-2-3-11-25(31)12-14-29(15-13-25)24(30)19-9-7-18(8-10-19)17-34(32,33)21-6-4-5-20-23(21)27-16-22(26)28-20/h4-10,16,31H,2-3,11-15,17H2,1H3,(H2,26,28)
InChIKeyFLZIUBFUQNVNIV-UHFFFAOYSA-N
XLogP3.34
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
CID 146752048
8-[[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]methylsulfonyl]-1H-quinoxalin-2-one
CID 159994123
(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 147462527
2-amino-N-[4-[4-formyl-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 146582724
[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone
CID 147641708
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
CID 160995455
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 158738264
[4-(6-fluoro-2-methyl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 152901793
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone
CID 149485819
[4-[(2-amino-6-fluoro-1,3-benzothiazol-4-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 148576431
[4-[(4-fluoronaphthalen-1-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]methanone
CID 153169065

Frequently Asked Questions

What is the IUPAC name of [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone (CID 158072527) is [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone is CCCCC1(O)CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc4nc(N)cnc34)cc2)CC1.
What is the InChIKey of [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone?
The InChIKey is FLZIUBFUQNVNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c1-2-3-11-25(31)12-14-29(15-13-25)24(30)19-9-7-18(8-10-19)17-34(32,33)21-6-4-5-20-23(21)27-16-22(26)28-20/h4-10,16,31H,2-3,11-15,17H2,1H3,(H2,26,28).
What are the key properties of [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone?
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone has a molecular weight of 482.61 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 158072527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).