ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate

C31H30N4O4S — CID 86295319

IUPACethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
SMILESCC#Cc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)OCC)n3)S(=O)(=O)c3cccnc3)cc2)c1
InChIInChI=1S/C31H30N4O4S/c1-3-8-24-9-5-10-27(19-24)26-16-14-25(15-17-26)22-35(40(37,38)29-12-7-18-32-20-29)23-28-11-6-13-30(34-28)33-21-31(36)39-4-2/h5-7,9-20H,4,21-23H2,1-2H3,(H,33,34)
InChIKeyXSGSWXJBBLTAFS-UHFFFAOYSA-N
MW554.67 g/mol
LogP4.88
Rot. Bonds11

About ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate

ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate (PubChem CID 86295319) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
PubChem CID86295319
Molecular FormulaC31H30N4O4S
Molecular Weight554.67 g/mol
Exact Mass554.20
IUPAC Nameethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
SMILESCC#Cc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)OCC)n3)S(=O)(=O)c3cccnc3)cc2)c1
InChIInChI=1S/C31H30N4O4S/c1-3-8-24-9-5-10-27(19-24)26-16-14-25(15-17-26)22-35(40(37,38)29-12-7-18-32-20-29)23-28-11-6-13-30(34-28)33-21-31(36)39-4-2/h5-7,9-20H,4,21-23H2,1-2H3,(H,33,34)
InChIKeyXSGSWXJBBLTAFS-UHFFFAOYSA-N
XLogP4.88
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The IUPAC name of ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate (CID 86295319) is ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The canonical SMILES for ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate is CC#Cc1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)OCC)n3)S(=O)(=O)c3cccnc3)cc2)c1.
What is the InChIKey of ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
The InChIKey is XSGSWXJBBLTAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-3-8-24-9-5-10-27(19-24)26-16-14-25(15-17-26)22-35(40(37,38)29-12-7-18-32-20-29)23-28-11-6-13-30(34-28)33-21-31(36)39-4-2/h5-7,9-20H,4,21-23H2,1-2H3,(H,33,34).
What are the key properties of ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate?
ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate has a molecular weight of 554.67 g/mol, XLogP of 4.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate is sourced from PubChem (CID 86295319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).