[7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate

C22H26N2O5S — CID 167164306

IUPAC[7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate
SMILESCS(=O)(=O)OCCCCCCC(=O)NC(c1cccnc1)c1cc2ccccc2o1
InChIInChI=1S/C22H26N2O5S/c1-30(26,27)28-14-7-3-2-4-12-21(25)24-22(18-10-8-13-23-16-18)20-15-17-9-5-6-11-19(17)29-20/h5-6,8-11,13,15-16,22H,2-4,7,12,14H2,1H3,(H,24,25)
InChIKeyRLOUJQWUZQVZII-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.96
Rot. Bonds11

About [7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate

[7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate (PubChem CID 167164306) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is [7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate.

Molecular Properties

Compound Name[7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate
PubChem CID167164306
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name[7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate
SMILESCS(=O)(=O)OCCCCCCC(=O)NC(c1cccnc1)c1cc2ccccc2o1
InChIInChI=1S/C22H26N2O5S/c1-30(26,27)28-14-7-3-2-4-12-21(25)24-22(18-10-8-13-23-16-18)20-15-17-9-5-6-11-19(17)29-20/h5-6,8-11,13,15-16,22H,2-4,7,12,14H2,1H3,(H,24,25)
InChIKeyRLOUJQWUZQVZII-UHFFFAOYSA-N
XLogP3.96
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-azido-N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]acetamide
CID 167164159
tert-butyl N-[2-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethoxy]ethyl]-N-methylcarbamate
CID 167163963
2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]acetic acid
CID 167164269
tert-butyl N-[2-[3-[2-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-2-oxoethyl]phenyl]ethyl]carbamate
CID 167164427
N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]ethoxy]pentanamide
CID 167164448
4-amino-N-[1-benzofuran-2-yl(phenyl)methyl]pentanamide
CID 120559534
7-amino-N-[1-(1-benzofuran-2-yl)ethyl]heptanamide
CID 43708933
N-(1-pyridin-3-ylethyl)-1-benzofuran-2-carboxamide
CID 47111565
N-[(R)-1-benzofuran-2-yl(phenyl)methyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135901571
N-[1-benzofuran-2-yl(phenyl)methyl]pyridine-4-carboxamide
CID 42925184
N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-4-sulfamoylbutanamide
CID 131900152
N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 78811344

Frequently Asked Questions

What is the IUPAC name of [7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate?
The IUPAC name of [7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate (CID 167164306) is [7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate.
What is the SMILES notation for [7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate?
The canonical SMILES for [7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate is CS(=O)(=O)OCCCCCCC(=O)NC(c1cccnc1)c1cc2ccccc2o1.
What is the InChIKey of [7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate?
The InChIKey is RLOUJQWUZQVZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-30(26,27)28-14-7-3-2-4-12-21(25)24-22(18-10-8-13-23-16-18)20-15-17-9-5-6-11-19(17)29-20/h5-6,8-11,13,15-16,22H,2-4,7,12,14H2,1H3,(H,24,25).
What are the key properties of [7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate?
[7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate has a molecular weight of 430.53 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[1-benzofuran-2-yl(pyridin-3-yl)methyl]amino]-7-oxoheptyl] methanesulfonate is sourced from PubChem (CID 167164306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).