8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid

C21H27ClN2O5S — CID 10321764

IUPAC8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
SMILESO=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1
InChIInChI=1S/C21H27ClN2O5S/c22-18-7-9-20(10-8-18)30(27,28)24-14-2-1-4-17(6-11-21(25)26)12-15-29-19-5-3-13-23-16-19/h3,5,7-10,13,16-17,24H,1-2,4,6,11-12,14-15H2,(H,25,26)
InChIKeyKHAXNTUCMDVAPK-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.13
Rot. Bonds14

About 8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid

8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid (PubChem CID 10321764) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is 8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid.

Molecular Properties

Compound Name8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
PubChem CID10321764
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Name8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
SMILESO=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1
InChIInChI=1S/C21H27ClN2O5S/c22-18-7-9-20(10-8-18)30(27,28)24-14-2-1-4-17(6-11-21(25)26)12-15-29-19-5-3-13-23-16-19/h3,5,7-10,13,16-17,24H,1-2,4,6,11-12,14-15H2,(H,25,26)
InChIKeyKHAXNTUCMDVAPK-UHFFFAOYSA-N
XLogP4.13
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.13
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

methyl (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoate
CID 10096207
5-[[(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid
CID 67706916
5-[[2-[(4-chlorophenyl)sulfonylamino]-3-pyridin-3-yloxypropanoyl]amino]pentanoic acid;hydrochloride
CID 19032984
2-[8-[(4-chlorophenyl)sulfonylamino]-1-pyridin-3-yloctan-4-yl]sulfanylacetic acid
CID 11754506
3-[3-[(4-chlorophenyl)sulfonylamino]propoxy]-7-pyridin-3-ylheptanoic acid
CID 57232810
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid
CID 10002506
9-[(4-chlorophenyl)sulfonylamino]-8-pyridin-3-ylnonanoic acid;hydrochloride
CID 45262201
6-[(4-chlorophenyl)sulfonylamino]-5-pyridin-3-ylhexanoic acid;hydrochloride
CID 45262145
methyl 8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylphenyl)octanoate
CID 19874753
methyl 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-(4-methyl-3-pyridinyl)prop-2-enyl]octanoate
CID 10322858
8-[(4-fluorophenyl)sulfonylamino]-6-(pyridin-3-ylmethyl)octanoic acid
CID 19874790
8-[(4-fluorophenyl)sulfonylamino]-4-(4-pyridin-3-ylphenyl)octanoic acid
CID 19874797

Frequently Asked Questions

What is the IUPAC name of 8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid?
The IUPAC name of 8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid (CID 10321764) is 8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid.
What is the SMILES notation for 8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid?
The canonical SMILES for 8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid is O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1.
What is the InChIKey of 8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid?
The InChIKey is KHAXNTUCMDVAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5S/c22-18-7-9-20(10-8-18)30(27,28)24-14-2-1-4-17(6-11-21(25)26)12-15-29-19-5-3-13-23-16-19/h3,5,7-10,13,16-17,24H,1-2,4,6,11-12,14-15H2,(H,25,26).
What are the key properties of 8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid?
8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid has a molecular weight of 454.98 g/mol, XLogP of 4.13, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid is sourced from PubChem (CID 10321764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).