N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide

C21H30N6O3S — CID 160936505

IUPACN-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide
SMILESCc1nnc2c(NCCCCCC(=O)CC(C)C)nc3cc(NS(C)(=O)=O)ccc3n12
InChIInChI=1S/C21H30N6O3S/c1-14(2)12-17(28)8-6-5-7-11-22-20-21-25-24-15(3)27(21)19-10-9-16(13-18(19)23-20)26-31(4,29)30/h9-10,13-14,26H,5-8,11-12H2,1-4H3,(H,22,23)
InChIKeySTYGYWNRIBHIIT-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.54
Rot. Bonds11

About N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide

N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide (PubChem CID 160936505) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide
PubChem CID160936505
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC NameN-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide
SMILESCc1nnc2c(NCCCCCC(=O)CC(C)C)nc3cc(NS(C)(=O)=O)ccc3n12
InChIInChI=1S/C21H30N6O3S/c1-14(2)12-17(28)8-6-5-7-11-22-20-21-25-24-15(3)27(21)19-10-9-16(13-18(19)23-20)26-31(4,29)30/h9-10,13-14,26H,5-8,11-12H2,1-4H3,(H,22,23)
InChIKeySTYGYWNRIBHIIT-UHFFFAOYSA-N
XLogP3.54
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 6-[(1-methyl-7-propan-2-yloxy-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]hexanoate
CID 158780986
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]methanesulfonamide
CID 142745927
(3S)-3-hydroxy-9-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]-2-methylnonan-4-one
CID 162011918
(3S)-9-[(7,8-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]-3-hydroxy-2-methylnonan-4-one
CID 158548971
N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]-4-methylpentanamide
CID 142746076
4-(4-aminobutylamino)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-7-ol
CID 142406709
2-bromo-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
CID 146314841
4-[(7-ethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butylcarbamic acid
CID 146314889
N-[(2S)-3-hydroxy-1-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butylamino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 146342103
tert-butyl N-[4-[(7-amino-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]carbamate
CID 142746123
2-methylpropyl N-[4-[[7-(2-methoxyethoxy)-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl]amino]butyl]carbamate
CID 142406246
[7-[(12-methyl-4,7-dioxa-11,13,14,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,12,14,16-hexaen-16-yl)amino]-2-oxoheptyl] acetate
CID 157494863

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide?
The IUPAC name of N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide (CID 160936505) is N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide?
The canonical SMILES for N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide is Cc1nnc2c(NCCCCCC(=O)CC(C)C)nc3cc(NS(C)(=O)=O)ccc3n12.
What is the InChIKey of N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide?
The InChIKey is STYGYWNRIBHIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-14(2)12-17(28)8-6-5-7-11-22-20-21-25-24-15(3)27(21)19-10-9-16(13-18(19)23-20)26-31(4,29)30/h9-10,13-14,26H,5-8,11-12H2,1-4H3,(H,22,23).
What are the key properties of N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide?
N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide has a molecular weight of 446.58 g/mol, XLogP of 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-4-[(8-methyl-6-oxononyl)amino]-[1,2,4]triazolo[4,3-a]quinoxalin-7-yl]methanesulfonamide is sourced from PubChem (CID 160936505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).