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

C25H24ClN3O3S — CID 58536684

IUPACN-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide
SMILESCC(C)(C)c1cc(C2=CC=CCC2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3Cl)nc2c1
InChIInChI=1S/C25H24ClN3O3S/c1-25(2,3)15-11-19(17-7-5-6-8-23(17)30)24-21(12-15)28-22(14-27-24)18-10-9-16(13-20(18)26)29-33(4,31)32/h5-7,9-14,29H,8H2,1-4H3
InChIKeyULMKFSLLIMZSOE-UHFFFAOYSA-N
MW482.01 g/mol
LogP5.53
Rot. Bonds4

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

N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide (PubChem CID 58536684) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide
PubChem CID58536684
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC NameN-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide
SMILESCC(C)(C)c1cc(C2=CC=CCC2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3Cl)nc2c1
InChIInChI=1S/C25H24ClN3O3S/c1-25(2,3)15-11-19(17-7-5-6-8-23(17)30)24-21(12-15)28-22(14-27-24)18-10-9-16(13-20(18)26)29-33(4,31)32/h5-7,9-14,29H,8H2,1-4H3
InChIKeyULMKFSLLIMZSOE-UHFFFAOYSA-N
XLogP5.53
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[6-tert-butyl-8-(3-chloro-6-oxocyclohexa-1,3-dien-1-yl)-5-methoxyquinolin-3-yl]phenyl]methanesulfonamide
CID 58536779
N-[5-(2,4-dichlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981176
N-[4-[(E)-2-[6-tert-butyl-3-hydroxy-2-(6-oxocyclohexa-1,3-dien-1-yl)-4-pyridinyl]ethenyl]phenyl]methanesulfonamide
CID 58194937
N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide
CID 71027908
N-[3-chloro-4-[1-(4-chloro-3-quinoxalin-2-ylanilino)ethenyl]phenyl]methanesulfonamide
CID 67987235
N-[4-(6-chloroquinoxalin-2-yl)phenyl]methanesulfonamide
CID 159141337
N-[3-chloro-4-[4-(2,2-diphenylethylamino)quinazolin-2-yl]phenyl]methanesulfonamide
CID 121378083
N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)methanesulfonamide
CID 14985976
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140
N-[4-chloro-3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenyl]methanesulfonamide
CID 107123951
N-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methanesulfonamide
CID 46191486
N-[5-(cyclopropylmethylamino)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 53310121

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide (CID 58536684) is N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide is CC(C)(C)c1cc(C2=CC=CCC2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3Cl)nc2c1.
What is the InChIKey of N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide?
The InChIKey is ULMKFSLLIMZSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-25(2,3)15-11-19(17-7-5-6-8-23(17)30)24-21(12-15)28-22(14-27-24)18-10-9-16(13-20(18)26)29-33(4,31)32/h5-7,9-14,29H,8H2,1-4H3.
What are the key properties of N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide?
N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide has a molecular weight of 482.01 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-tert-butyl-5-(6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]-3-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 58536684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).