8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride

C19H25ClN2O4S — CID 10001758

IUPAC8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1
InChIInChI=1S/C19H24N2O4S.ClH/c22-19(23)12-6-1-3-8-17(16-9-7-13-20-14-16)15-21-26(24,25)18-10-4-2-5-11-18;/h2,4-5,7,9-11,13-14,17,21H,1,3,6,8,12,15H2,(H,22,23);1H
InChIKeyTUVTYRXODIEMQN-UHFFFAOYSA-N
MW412.94 g/mol
LogP3.60
Rot. Bonds11

About 8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride

8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride (PubChem CID 10001758) has the molecular formula C19H25ClN2O4S and a molecular weight of 412.94 g/mol. Its IUPAC name is 8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride.

Molecular Properties

Compound Name8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride
PubChem CID10001758
Molecular FormulaC19H25ClN2O4S
Molecular Weight412.94 g/mol
Exact Mass412.12
IUPAC Name8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride
SMILESCl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1
InChIInChI=1S/C19H24N2O4S.ClH/c22-19(23)12-6-1-3-8-17(16-9-7-13-20-14-16)15-21-26(24,25)18-10-4-2-5-11-18;/h2,4-5,7,9-11,13-14,17,21H,1,3,6,8,12,15H2,(H,22,23);1H
InChIKeyTUVTYRXODIEMQN-UHFFFAOYSA-N
XLogP3.60
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride?
The IUPAC name of 8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride (CID 10001758) is 8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride.
What is the SMILES notation for 8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride?
The canonical SMILES for 8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride is Cl.O=C(O)CCCCCC(CNS(=O)(=O)c1ccccc1)c1cccnc1.
What is the InChIKey of 8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride?
The InChIKey is TUVTYRXODIEMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S.ClH/c22-19(23)12-6-1-3-8-17(16-9-7-13-20-14-16)15-21-26(24,25)18-10-4-2-5-11-18;/h2,4-5,7,9-11,13-14,17,21H,1,3,6,8,12,15H2,(H,22,23);1H.
What are the key properties of 8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride?
8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride has a molecular weight of 412.94 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride is sourced from PubChem (CID 10001758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).