(3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid

C23H25N3O5S — CID 68817366

IUPAC(3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCNC[C@@H]3C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C23H25N3O5S/c1-15-12-16(19-4-2-3-5-21(19)25-15)14-31-17-6-8-18(9-7-17)32(29,30)26-22-10-11-24-13-20(22)23(27)28/h2-9,12,20,22,24,26H,10-11,13-14H2,1H3,(H,27,28)/t20-,22+/m0/s1
InChIKeyASKMHVLFTYSSJS-RBBKRZOGSA-N
MW455.54 g/mol
LogP2.46
Rot. Bonds7

About (3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid

(3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid (PubChem CID 68817366) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is (3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid
PubChem CID68817366
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name(3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCNC[C@@H]3C(=O)O)cc2)c2ccccc2n1
InChIInChI=1S/C23H25N3O5S/c1-15-12-16(19-4-2-3-5-21(19)25-15)14-31-17-6-8-18(9-7-17)32(29,30)26-22-10-11-24-13-20(22)23(27)28/h2-9,12,20,22,24,26H,10-11,13-14H2,1H3,(H,27,28)/t20-,22+/m0/s1
InChIKeyASKMHVLFTYSSJS-RBBKRZOGSA-N
XLogP2.46
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid with MolForge

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Related Compounds

trans-(1R,2R)-2-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 68819595
N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxamide
CID 73127838
tert-butyl (3S,4S)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylate;hydrochloride
CID 68818815
1-formyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
CID 87586652
1-acetyl-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
CID 68818825
(3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
CID 68817241
(3S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]morpholine-2-carboxylic acid
CID 150901889
(3R,4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]oxolane-3-carboxamide
CID 11855328
(3S,4R)-3-methyl-N-[(2-methylpropan-2-yl)oxy]-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide
CID 86607899
(3S,4S)-N-hydroxy-1-(2-hydroxyethyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxamide
CID 87586620
9-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-1-carboxylic acid
CID 91102325
1-O-tert-butyl 3-O-methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,3-dicarboxylate
CID 68817316

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid (CID 68817366) is (3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid is Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCNC[C@@H]3C(=O)O)cc2)c2ccccc2n1.
What is the InChIKey of (3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid?
The InChIKey is ASKMHVLFTYSSJS-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-15-12-16(19-4-2-3-5-21(19)25-15)14-31-17-6-8-18(9-7-17)32(29,30)26-22-10-11-24-13-20(22)23(27)28/h2-9,12,20,22,24,26H,10-11,13-14H2,1H3,(H,27,28)/t20-,22+/m0/s1.
What are the key properties of (3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid?
(3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid has a molecular weight of 455.54 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-3-carboxylic acid is sourced from PubChem (CID 68817366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).