8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid

C23H32N2O5S — CID 10456329

IUPAC8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
SMILESCOc1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1
InChIInChI=1S/C23H32N2O5S/c1-30-21-11-13-22(14-12-21)31(28,29)25-17-3-2-6-19(10-15-23(26)27)7-4-8-20-9-5-16-24-18-20/h5,9,11-14,16,18-19,25H,2-4,6-8,10,15,17H2,1H3,(H,26,27)
InChIKeyDGVWPPLXIBZQHJ-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.04
Rot. Bonds15

About 8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid

8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid (PubChem CID 10456329) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
PubChem CID10456329
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
SMILESCOc1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1
InChIInChI=1S/C23H32N2O5S/c1-30-21-11-13-22(14-12-21)31(28,29)25-17-3-2-6-19(10-15-23(26)27)7-4-8-20-9-5-16-24-18-20/h5,9,11-14,16,18-19,25H,2-4,6-8,10,15,17H2,1H3,(H,26,27)
InChIKeyDGVWPPLXIBZQHJ-UHFFFAOYSA-N
XLogP4.04
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.04
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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Related Compounds

Cgs-27023
CID 446504
Butanamide, N-hydroxy-2-(((4-methoxyphenyl)sulfonyl)(3-pyridinylmethyl)amino)-3-methyl-, hydrochloride (1:1), (2R)-
CID 9888897
(2R)-6-(dimethylamino)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylmethyl)sulfonamido]hexanamide
CID 10527557
(2R)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylmethyl)sulfonamido]-4-methylpentanamide
CID 10645086
3-{4-Methoxy-3-[(pyridin-3-ylmethyl)-sulfamoyl]-phenyl}-acrylic acid
CID 711415
8-(4-Chloro-benzenesulfonylamino)-4-[2-(pyridin-3-yloxy)-ethyl]-octanoic acid
CID 10321764
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
CID 71465421
4-methoxy-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide
CID 688003
4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 809740
(2S)-N-hydroxy-2-[(4-methoxybenzene)(pyridin-3-ylmethyl)sulfonamido]-3-methylbutanamide
CID 11794888
1-[(4-methoxyphenyl)sulfonyl]-N-(4-pyridinylmethyl)-3-piperidinecarboxamide
CID 2981499

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The IUPAC name of 8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid (CID 10456329) is 8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid.
What is the SMILES notation for 8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The canonical SMILES for 8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid is COc1ccc(S(=O)(=O)NCCCCC(CCCc2cccnc2)CCC(=O)O)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The InChIKey is DGVWPPLXIBZQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-30-21-11-13-22(14-12-21)31(28,29)25-17-3-2-6-19(10-15-23(26)27)7-4-8-20-9-5-16-24-18-20/h5,9,11-14,16,18-19,25H,2-4,6-8,10,15,17H2,1H3,(H,26,27).
What are the key properties of 8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid has a molecular weight of 448.59 g/mol, XLogP of 4.04, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid is sourced from PubChem (CID 10456329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).