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

C22H29ClN2O4S — CID 10253361

IUPAC(4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
SMILESO=C(O)CC[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIInChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)/t18-/m0/s1
InChIKeyISMHAZMNDUAHLK-SFHVURJKSA-N
MW453.00 g/mol
LogP4.69
Rot. Bonds14

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

(4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid (PubChem CID 10253361) has the molecular formula C22H29ClN2O4S and a molecular weight of 453.00 g/mol. Its IUPAC name is (4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid.

Molecular Properties

Compound Name(4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
PubChem CID10253361
Molecular FormulaC22H29ClN2O4S
Molecular Weight453.00 g/mol
Exact Mass452.15
IUPAC Name(4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
SMILESO=C(O)CC[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIInChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)/t18-/m0/s1
InChIKeyISMHAZMNDUAHLK-SFHVURJKSA-N
XLogP4.69
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 54.69
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 (4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The IUPAC name of (4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid (CID 10253361) is (4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid.
What is the SMILES notation for (4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The canonical SMILES for (4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid is O=C(O)CC[C@@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1.
What is the InChIKey of (4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The InChIKey is ISMHAZMNDUAHLK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)/t18-/m0/s1.
What are the key properties of (4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
(4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid has a molecular weight of 453.00 g/mol, XLogP of 4.69, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid is sourced from PubChem (CID 10253361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).