ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate

C30H34ClN5O5S — CID 22181111

IUPACethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
SMILES[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(c4cccnc4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C30H34ClN5O5S/c1-2-40-29(37)21-42(38,39)36(15-5-7-22-6-3-8-23(18-22)30(32)33)24-10-11-28(27(31)19-24)41-26-12-16-35(17-13-26)25-9-4-14-34-20-25/h3-11,14,18-20,26H,2,12-13,15-17,21H2,1H3,(H3,32,33)/b7-5+
InChIKeySROWXGAIOSCQMV-FNORWQNLSA-N
MW612.15 g/mol
LogP4.48
Rot. Bonds12

About ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate

ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate (PubChem CID 22181111) has the molecular formula C30H34ClN5O5S and a molecular weight of 612.15 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
PubChem CID22181111
Molecular FormulaC30H34ClN5O5S
Molecular Weight612.15 g/mol
Exact Mass611.20
IUPAC Nameethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate
SMILES[H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(c4cccnc4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1
InChIInChI=1S/C30H34ClN5O5S/c1-2-40-29(37)21-42(38,39)36(15-5-7-22-6-3-8-23(18-22)30(32)33)24-10-11-28(27(31)19-24)41-26-12-16-35(17-13-26)25-9-4-14-34-20-25/h3-11,14,18-20,26H,2,12-13,15-17,21H2,1H3,(H3,32,33)/b7-5+
InChIKeySROWXGAIOSCQMV-FNORWQNLSA-N
XLogP4.48
TPSA138.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.15
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?
The IUPAC name of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate (CID 22181111) is ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate is [H]/N=C(\N)c1cccc(/C=C/CN(c2ccc(OC3CCN(c4cccnc4)CC3)c(Cl)c2)S(=O)(=O)CC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?
The InChIKey is SROWXGAIOSCQMV-FNORWQNLSA-N. The full InChI is InChI=1S/C30H34ClN5O5S/c1-2-40-29(37)21-42(38,39)36(15-5-7-22-6-3-8-23(18-22)30(32)33)24-10-11-28(27(31)19-24)41-26-12-16-35(17-13-26)25-9-4-14-34-20-25/h3-11,14,18-20,26H,2,12-13,15-17,21H2,1H3,(H3,32,33)/b7-5+.
What are the key properties of ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate?
ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate has a molecular weight of 612.15 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-chloro-4-(1-pyridin-3-ylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetate is sourced from PubChem (CID 22181111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).