4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

C29H33N5O6S — CID 56967233

IUPAC4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN3CCC3)cc2)c(OCCCO)c(OC)c1
InChIInChI=1S/C29H33N5O6S/c1-38-21-17-25(27(26(18-21)39-2)40-16-6-15-35)32-28-29(31-24-8-4-3-7-23(24)30-28)33-41(36,37)22-11-9-20(10-12-22)19-34-13-5-14-34/h3-4,7-12,17-18,35H,5-6,13-16,19H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyDYKFQMRQWIFOFN-UHFFFAOYSA-N
MW579.68 g/mol
LogP4.16
Rot. Bonds13

About 4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide

4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 56967233) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is 4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
PubChem CID56967233
Molecular FormulaC29H33N5O6S
Molecular Weight579.68 g/mol
Exact Mass579.22
IUPAC Name4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide
SMILESCOc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN3CCC3)cc2)c(OCCCO)c(OC)c1
InChIInChI=1S/C29H33N5O6S/c1-38-21-17-25(27(26(18-21)39-2)40-16-6-15-35)32-28-29(31-24-8-4-3-7-23(24)30-28)33-41(36,37)22-11-9-20(10-12-22)19-34-13-5-14-34/h3-4,7-12,17-18,35H,5-6,13-16,19H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyDYKFQMRQWIFOFN-UHFFFAOYSA-N
XLogP4.16
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of 4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide (CID 56967233) is 4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for 4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(CN3CCC3)cc2)c(OCCCO)c(OC)c1.
What is the InChIKey of 4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is DYKFQMRQWIFOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-38-21-17-25(27(26(18-21)39-2)40-16-6-15-35)32-28-29(31-24-8-4-3-7-23(24)30-28)33-41(36,37)22-11-9-20(10-12-22)19-34-13-5-14-34/h3-4,7-12,17-18,35H,5-6,13-16,19H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of 4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide?
4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 579.68 g/mol, XLogP of 4.16, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-ylmethyl)-N-[3-[2-(3-hydroxypropoxy)-3,5-dimethoxyanilino]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 56967233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).