8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride

C20H27ClN2O5S — CID 45262134

IUPAC8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)NCC(CCCCCC(=O)O)c2cccnc2)cc1.Cl
InChIInChI=1S/C20H26N2O5S.ClH/c1-27-18-9-11-19(12-10-18)28(25,26)22-15-17(16-7-5-13-21-14-16)6-3-2-4-8-20(23)24;/h5,7,9-14,17,22H,2-4,6,8,15H2,1H3,(H,23,24);1H
InChIKeyFDQSPUQAGIUBHR-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.61
Rot. Bonds12

About 8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride

8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride (PubChem CID 45262134) has the molecular formula C20H27ClN2O5S and a molecular weight of 442.97 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride
PubChem CID45262134
Molecular FormulaC20H27ClN2O5S
Molecular Weight442.97 g/mol
Exact Mass442.13
IUPAC Name8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride
SMILESCOc1ccc(S(=O)(=O)NCC(CCCCCC(=O)O)c2cccnc2)cc1.Cl
InChIInChI=1S/C20H26N2O5S.ClH/c1-27-18-9-11-19(12-10-18)28(25,26)22-15-17(16-7-5-13-21-14-16)6-3-2-4-8-20(23)24;/h5,7,9-14,17,22H,2-4,6,8,15H2,1H3,(H,23,24);1H
InChIKeyFDQSPUQAGIUBHR-UHFFFAOYSA-N
XLogP3.61
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride?
The IUPAC name of 8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride (CID 45262134) is 8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride.
What is the SMILES notation for 8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride?
The canonical SMILES for 8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride is COc1ccc(S(=O)(=O)NCC(CCCCCC(=O)O)c2cccnc2)cc1.Cl.
What is the InChIKey of 8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride?
The InChIKey is FDQSPUQAGIUBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S.ClH/c1-27-18-9-11-19(12-10-18)28(25,26)22-15-17(16-7-5-13-21-14-16)6-3-2-4-8-20(23)24;/h5,7,9-14,17,22H,2-4,6,8,15H2,1H3,(H,23,24);1H.
What are the key properties of 8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride?
8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride has a molecular weight of 442.97 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride is sourced from PubChem (CID 45262134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).