[6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone

C22H21ClN2O3S — CID 71686414

IUPAC[6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)N3CCCC3)cnc3ccc(Cl)cc23)c1
InChIInChI=1S/C22H21ClN2O3S/c1-14-9-15(2)11-17(10-14)29(27,28)21-18-12-16(23)5-6-20(18)24-13-19(21)22(26)25-7-3-4-8-25/h5-6,9-13H,3-4,7-8H2,1-2H3
InChIKeyUKSUAUWBEBNQLE-UHFFFAOYSA-N
MW428.94 g/mol
LogP4.57
Rot. Bonds3

About [6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone

[6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 71686414) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is [6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID71686414
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name[6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)N3CCCC3)cnc3ccc(Cl)cc23)c1
InChIInChI=1S/C22H21ClN2O3S/c1-14-9-15(2)11-17(10-14)29(27,28)21-18-12-16(23)5-6-20(18)24-13-19(21)22(26)25-7-3-4-8-25/h5-6,9-13H,3-4,7-8H2,1-2H3
InChIKeyUKSUAUWBEBNQLE-UHFFFAOYSA-N
XLogP4.57
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-bromophenyl)sulfonyl-6-chloroquinolin-3-yl]-morpholin-4-ylmethanone
CID 71686404
[4-(3,4-dimethylphenyl)sulfonyl-6-fluoroquinolin-3-yl]-piperidin-1-ylmethanone
CID 50757611
[4-(4-chlorophenyl)sulfonyl-6-methylquinolin-3-yl]-(4-methylphenyl)methanone
CID 20882685
[4-(4-bromoanilino)-6-chloroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53001765
[6-chloro-4-[[(1S)-1-phenylethyl]amino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 95795098
[6-chloro-4-(5-chloro-2,4-dimethoxyanilino)quinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53001764
[6-chloro-4-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-3-yl]-piperidin-1-ylmethanone
CID 71825143
[6-chloro-4-[(4-ethylphenyl)methylamino]quinolin-3-yl]-piperidin-1-ylmethanone
CID 71825088
[4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 50757661
[4-(2,4-dichloroanilino)-6-fluoroquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 53032705
[6-chloro-4-(4-pyridin-2-ylpiperazin-1-yl)quinolin-3-yl]-piperidin-1-ylmethanone
CID 71825144
[6-chloro-4-(4-methoxyphenyl)sulfonylquinolin-3-yl]-phenylmethanone
CID 2137534

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone (CID 71686414) is [6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N3CCCC3)cnc3ccc(Cl)cc23)c1.
What is the InChIKey of [6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UKSUAUWBEBNQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-14-9-15(2)11-17(10-14)29(27,28)21-18-12-16(23)5-6-20(18)24-13-19(21)22(26)25-7-3-4-8-25/h5-6,9-13H,3-4,7-8H2,1-2H3.
What are the key properties of [6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone?
[6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 428.94 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 71686414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).