(2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide

C22H26N4O3S — CID 58188971

IUPAC(2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide
SMILESCOc1ccc(N2CCN(S(N)(=O)=O)[C@@H](Cc3ccccc3)C2)c2ccc(C)nc12
InChIInChI=1S/C22H26N4O3S/c1-16-8-9-19-20(10-11-21(29-2)22(19)24-16)25-12-13-26(30(23,27)28)18(15-25)14-17-6-4-3-5-7-17/h3-11,18H,12-15H2,1-2H3,(H2,23,27,28)/t18-/m0/s1
InChIKeyRNFUFSQOSFZCCZ-SFHVURJKSA-N
MW426.54 g/mol
LogP2.49
Rot. Bonds5

About (2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide

(2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide (PubChem CID 58188971) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is (2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide.

Molecular Properties

Compound Name(2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide
PubChem CID58188971
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name(2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide
SMILESCOc1ccc(N2CCN(S(N)(=O)=O)[C@@H](Cc3ccccc3)C2)c2ccc(C)nc12
InChIInChI=1S/C22H26N4O3S/c1-16-8-9-19-20(10-11-21(29-2)22(19)24-16)25-12-13-26(30(23,27)28)18(15-25)14-17-6-4-3-5-7-17/h3-11,18H,12-15H2,1-2H3,(H2,23,27,28)/t18-/m0/s1
InChIKeyRNFUFSQOSFZCCZ-SFHVURJKSA-N
XLogP2.49
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[2-benzyl-4-(2,8-dimethoxyquinolin-5-yl)piperazin-1-yl]acetamide
CID 66825474
2-benzyl-4-(4-methoxyphenyl)-1-methylsulfonylpiperazine;5-oxabicyclo[2.1.1]hexane
CID 67272644
4-[3-(ethoxymethyl)pyrrolidin-1-yl]-8-methoxy-2-methylquinoline
CID 133368592
2-benzyl-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine
CID 51335834
5-[[(2S)-2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]methyl]-2,4-dimethyl-1,3-thiazole
CID 52919397
4-[1-(8-methoxy-2-methylquinolin-4-yl)pyrrolidin-3-yl]morpholine
CID 133368215
ethyl 4-[2-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)piperazin-1-yl]-4-oxobutanoate
CID 123451512
(2S)-2-benzyl-1-tert-butylsulfonylaziridine
CID 102284684
1-benzylsulfonyl-4-(2-methoxyphenyl)piperazine
CID 669263
4-amino-5-(8-methoxy-2-methylquinolin-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327501
2-(4-benzylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 45259798
4-(8-methoxyquinolin-4-yl)-N,N-dimethylpiperazine-1-sulfonamide
CID 11046339

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide?
The IUPAC name of (2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide (CID 58188971) is (2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide.
What is the SMILES notation for (2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide?
The canonical SMILES for (2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide is COc1ccc(N2CCN(S(N)(=O)=O)[C@@H](Cc3ccccc3)C2)c2ccc(C)nc12.
What is the InChIKey of (2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide?
The InChIKey is RNFUFSQOSFZCCZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-16-8-9-19-20(10-11-21(29-2)22(19)24-16)25-12-13-26(30(23,27)28)18(15-25)14-17-6-4-3-5-7-17/h3-11,18H,12-15H2,1-2H3,(H2,23,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide?
(2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide has a molecular weight of 426.54 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-(8-methoxy-2-methylquinolin-5-yl)piperazine-1-sulfonamide is sourced from PubChem (CID 58188971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).