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

C22H29ClN2O4S — CID 10072583

IUPAC(4S)-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-/m1/s1
InChIKeyISMHAZMNDUAHLK-GOSISDBHSA-N
MW453.00 g/mol
LogP4.69
Rot. Bonds14

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

(4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid (PubChem CID 10072583) has the molecular formula C22H29ClN2O4S and a molecular weight of 453.00 g/mol. Its IUPAC name is (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid.

Molecular Properties

Compound Name(4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
PubChem CID10072583
Molecular FormulaC22H29ClN2O4S
Molecular Weight453.00 g/mol
Exact Mass452.15
IUPAC Name(4S)-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-/m1/s1
InChIKeyISMHAZMNDUAHLK-GOSISDBHSA-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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Related Compounds

Cgs 22652
CID 131717
Samixogrel
CID 6436053
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
6-(4-(2-((4-Chlorobenzene-1-sulfonyl)amino)ethyl)phenyl)-6-(pyridin-3-yl)hexanoic acid
CID 3077003
8-(4-Chloro-benzenesulfonylamino)-4-[3-(4-methyl-pyridin-3-yl)-propyl]-octanoic acid
CID 10027568
8-(4-Chloro-benzenesulfonylamino)-2,2-dimethyl-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10050856
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10321942
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
[5-(4-Chloro-benzenesulfonylamino)-1-(3-pyridin-3-yl-propyl)-pentylsulfanyl]-acetic acid
CID 11754506
3-[6-(4-Chloro-benzenesulfonylamino)-3-pyridin-3-ylmethyl-5,6,7,8-tetrahydro-naphthalen-1-yl]-propionic acid
CID 19003197
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-4-ylmethyl-phenyl}-propionic acid
CID 19711412
potassium 8-[(4-chlorophenyl)sulfonylamino]-4-[(E)-3-pyridin-3-ylprop-2-enyl]octanoate
CID 23673433

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The IUPAC name of (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid (CID 10072583) is (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid.
What is the SMILES notation for (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The canonical SMILES for (4S)-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 (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
The InChIKey is ISMHAZMNDUAHLK-GOSISDBHSA-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-/m1/s1.
What are the key properties of (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid?
(4S)-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 (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid is sourced from PubChem (CID 10072583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).