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

C21H27ClN2O5S — CID 11744722

IUPAC(4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
SMILESO=C(O)CC[C@H](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)/t17-/m0/s1
InChIKeyKHAXNTUCMDVAPK-KRWDZBQOSA-N
MW454.98 g/mol
LogP4.13
Rot. Bonds14

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

(4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid (PubChem CID 11744722) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid.

Molecular Properties

Compound Name(4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
PubChem CID11744722
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC Name(4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
SMILESO=C(O)CC[C@H](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)/t17-/m0/s1
InChIKeyKHAXNTUCMDVAPK-KRWDZBQOSA-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

8-(4-Chloro-benzenesulfonylamino)-4-[2-(pyridin-3-yloxy)-ethyl]-octanoic acid
CID 10321764
(4R)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid
CID 10343973
8-(4-Methoxy-benzenesulfonylamino)-4-(3-pyridin-3-yl-propyl)-octanoic acid
CID 10456329
3-[3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-(pyridin-3-yloxy)-phenyl]-propionic acid
CID 10551940
3-[3-(2-Benzenesulfonylamino-ethyl)-5-(pyridin-3-yloxy)-phenyl]-propionic acid
CID 11796683
8-[(4-Methoxyphenyl)sulfonylamino]-7-pyridin-3-yloctanoic acid;hydrochloride
CID 45262134
2-Chloro-5-(piperidine-1-sulfonyl)-benzoic acid pyridin-3-yl ester
CID 1253141
2-Chloro-5-(morpholine-4-sulfonyl)-benzoic acid pyridin-3-yl ester
CID 1087748
2-Chloro-5-diethylsulfamoyl-benzoic acid pyridin-3-yl ester
CID 649163
(5-Chloro-3-pyridinyl) 4-sulfamoylbenzoate
CID 16202742
8-(4-Methoxy-benzenesulfonylamino)-7-pyridin-3-yl-octanoic acid; hydrochloride
CID 10431466
(1R,2R,4S)-4-(2-chloro-4-fluorophenyl)sulfonyl-2-(pyridin-3-yloxymethyl)cyclopentane-1-carboxylic acid
CID 68793203

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid?
The IUPAC name of (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid (CID 11744722) is (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid.
What is the SMILES notation for (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid?
The canonical SMILES for (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid is O=C(O)CC[C@H](CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCOc1cccnc1.
What is the InChIKey of (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid?
The InChIKey is KHAXNTUCMDVAPK-KRWDZBQOSA-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)/t17-/m0/s1.
What are the key properties of (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid?
(4S)-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 (4S)-8-[(4-chlorophenyl)sulfonylamino]-4-(2-pyridin-3-yloxyethyl)octanoic acid is sourced from PubChem (CID 11744722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).