ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate

C28H35N3O5S — CID 23206283

IUPACethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate
SMILESCCOC(=O)CCCCCN(c1cc(C)cc(OCCNc2ccncc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H35N3O5S/c1-3-35-28(32)12-8-5-9-18-31(37(33,34)27-10-6-4-7-11-27)25-20-23(2)21-26(22-25)36-19-17-30-24-13-15-29-16-14-24/h4,6-7,10-11,13-16,20-22H,3,5,8-9,12,17-19H2,1-2H3,(H,29,30)
InChIKeyARLISYMLWRYZFC-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.20
Rot. Bonds15

About ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate

ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate (PubChem CID 23206283) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate
PubChem CID23206283
Molecular FormulaC28H35N3O5S
Molecular Weight525.67 g/mol
Exact Mass525.23
IUPAC Nameethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate
SMILESCCOC(=O)CCCCCN(c1cc(C)cc(OCCNc2ccncc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H35N3O5S/c1-3-35-28(32)12-8-5-9-18-31(37(33,34)27-10-6-4-7-11-27)25-20-23(2)21-26(22-25)36-19-17-30-24-13-15-29-16-14-24/h4,6-7,10-11,13-16,20-22H,3,5,8-9,12,17-19H2,1-2H3,(H,29,30)
InChIKeyARLISYMLWRYZFC-UHFFFAOYSA-N
XLogP5.20
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate?
The IUPAC name of ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate (CID 23206283) is ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate.
What is the SMILES notation for ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate?
The canonical SMILES for ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate is CCOC(=O)CCCCCN(c1cc(C)cc(OCCNc2ccncc2)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate?
The InChIKey is ARLISYMLWRYZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-3-35-28(32)12-8-5-9-18-31(37(33,34)27-10-6-4-7-11-27)25-20-23(2)21-26(22-25)36-19-17-30-24-13-15-29-16-14-24/h4,6-7,10-11,13-16,20-22H,3,5,8-9,12,17-19H2,1-2H3,(H,29,30).
What are the key properties of ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate?
ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate has a molecular weight of 525.67 g/mol, XLogP of 5.20, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[N-(benzenesulfonyl)-3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]anilino]hexanoate is sourced from PubChem (CID 23206283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).