3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide

C27H31N4O4S+ — CID 123759459

IUPAC3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESC[CH+]C1C(=O)N(C)c2ccc(Nc3cccc(S(=O)(=O)N(C)C)c3)cc2N1Cc1ccc(OC)cc1
InChIInChI=1S/C27H31N4O4S/c1-6-24-27(32)30(4)25-15-12-21(28-20-8-7-9-23(16-20)36(33,34)29(2)3)17-26(25)31(24)18-19-10-13-22(35-5)14-11-19/h6-17,24,28H,18H2,1-5H3/q+1
InChIKeyFPAJBQLIONMKQT-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.26
Rot. Bonds8

About 3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide

3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 123759459) has the molecular formula C27H31N4O4S+ and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID123759459
Molecular FormulaC27H31N4O4S+
Molecular Weight507.64 g/mol
Exact Mass507.21
IUPAC Name3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESC[CH+]C1C(=O)N(C)c2ccc(Nc3cccc(S(=O)(=O)N(C)C)c3)cc2N1Cc1ccc(OC)cc1
InChIInChI=1S/C27H31N4O4S/c1-6-24-27(32)30(4)25-15-12-21(28-20-8-7-9-23(16-20)36(33,34)29(2)3)17-26(25)31(24)18-19-10-13-22(35-5)14-11-19/h6-17,24,28H,18H2,1-5H3/q+1
InChIKeyFPAJBQLIONMKQT-UHFFFAOYSA-N
XLogP4.26
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 123759459) is 3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide is C[CH+]C1C(=O)N(C)c2ccc(Nc3cccc(S(=O)(=O)N(C)C)c3)cc2N1Cc1ccc(OC)cc1.
What is the InChIKey of 3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is FPAJBQLIONMKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N4O4S/c1-6-24-27(32)30(4)25-15-12-21(28-20-8-7-9-23(16-20)36(33,34)29(2)3)17-26(25)31(24)18-19-10-13-22(35-5)14-11-19/h6-17,24,28H,18H2,1-5H3/q+1.
What are the key properties of 3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide?
3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 507.64 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-ethyl-4-[(4-methoxyphenyl)methyl]-1-methyl-2-oxo-3H-quinoxalin-6-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 123759459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).