N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide

C24H29FN4O3S — CID 58536774

IUPACN-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide
SMILESCC(C)(C)c1cc(C2=CC(F)=CCC2=O)c2ncc(N3CCC(NS(C)(=O)=O)CC3)nc2c1
InChIInChI=1S/C24H29FN4O3S/c1-24(2,3)15-11-19(18-13-16(25)5-6-21(18)30)23-20(12-15)27-22(14-26-23)29-9-7-17(8-10-29)28-33(4,31)32/h5,11-14,17,28H,6-10H2,1-4H3
InChIKeyXRORYELLWUPINB-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.65
Rot. Bonds4

About N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide

N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide (PubChem CID 58536774) has the molecular formula C24H29FN4O3S and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide
PubChem CID58536774
Molecular FormulaC24H29FN4O3S
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC NameN-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide
SMILESCC(C)(C)c1cc(C2=CC(F)=CCC2=O)c2ncc(N3CCC(NS(C)(=O)=O)CC3)nc2c1
InChIInChI=1S/C24H29FN4O3S/c1-24(2,3)15-11-19(18-13-16(25)5-6-21(18)30)23-20(12-15)27-22(14-26-23)29-9-7-17(8-10-29)28-33(4,31)32/h5,11-14,17,28H,6-10H2,1-4H3
InChIKeyXRORYELLWUPINB-UHFFFAOYSA-N
XLogP3.65
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 67412908
N-[1-(6-tert-butylpyridazin-3-yl)piperidin-4-yl]methanesulfonamide
CID 165434698
N-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]methanesulfonamide
CID 118640013
N-[1-[5-fluoro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methanesulfonamide
CID 67988670
6,7-dimethoxy-2-[4-(sulfamoylamino)piperidin-1-yl]quinoxaline
CID 167288482
N-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]methanesulfonamide
CID 50972218
N-[1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)piperidin-4-yl]methanesulfonamide
CID 50982057
N-[1-(5-tert-butylpyrimidin-2-yl)piperidin-4-yl]propane-2-sulfonamide
CID 118634160
N-[1-(5-fluoropyridine-3-carbonyl)piperidin-4-yl]methanesulfonamide
CID 91829899
1-(7-bromoquinoxalin-2-yl)-N-(2-methylsulfonylethyl)piperidin-4-amine
CID 68504194
N-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]methanesulfonamide
CID 165433268
4-[4-(methanesulfonamido)piperidin-1-yl]quinazoline-2-carboxylic acid
CID 71895342

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide (CID 58536774) is N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide is CC(C)(C)c1cc(C2=CC(F)=CCC2=O)c2ncc(N3CCC(NS(C)(=O)=O)CC3)nc2c1.
What is the InChIKey of N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide?
The InChIKey is XRORYELLWUPINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3S/c1-24(2,3)15-11-19(18-13-16(25)5-6-21(18)30)23-20(12-15)27-22(14-26-23)29-9-7-17(8-10-29)28-33(4,31)32/h5,11-14,17,28H,6-10H2,1-4H3.
What are the key properties of N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide?
N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide has a molecular weight of 472.59 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 58536774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).