[4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone

C20H18N2O3S2 — CID 50757661

IUPAC[4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnc2ccccc2c1S(=O)(=O)c1ccccc1)N1CCSCC1
InChIInChI=1S/C20H18N2O3S2/c23-20(22-10-12-26-13-11-22)17-14-21-18-9-5-4-8-16(18)19(17)27(24,25)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyXVIPFHMBCHJAMW-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.26
Rot. Bonds3

About [4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone

[4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 50757661) has the molecular formula C20H18N2O3S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID50757661
Molecular FormulaC20H18N2O3S2
Molecular Weight398.51 g/mol
Exact Mass398.08
IUPAC Name[4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone
SMILESO=C(c1cnc2ccccc2c1S(=O)(=O)c1ccccc1)N1CCSCC1
InChIInChI=1S/C20H18N2O3S2/c23-20(22-10-12-26-13-11-22)17-14-21-18-9-5-4-8-16(18)19(17)27(24,25)15-6-2-1-3-7-15/h1-9,14H,10-13H2
InChIKeyXVIPFHMBCHJAMW-UHFFFAOYSA-N
XLogP3.26
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-fluoro-3-(thiomorpholine-4-carbonyl)quinolin-4-yl]sulfonylbenzonitrile
CID 46274940
[4-(2,6-dimethylanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53001611
[4-(4-bromoanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53001674
[6-chloro-4-(3,5-dimethylphenyl)sulfonylquinolin-3-yl]-pyrrolidin-1-ylmethanone
CID 71686414
(4-methyl-2-phenylpyrimidin-5-yl)-thiomorpholin-4-ylmethanone
CID 119062800
2-(thiomorpholine-4-carbonyl)benzoic acid
CID 14298712
(2-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 2804981
[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
[6-fluoro-4-(3-fluoroanilino)quinolin-3-yl]-thiomorpholin-4-ylmethanone
CID 53001564
ethyl 4-thiomorpholin-4-ylquinoline-3-carboxylate
CID 52805665
4-thiomorpholin-4-ylquinoline-3-carbothioamide
CID 43669618

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone (CID 50757661) is [4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone is O=C(c1cnc2ccccc2c1S(=O)(=O)c1ccccc1)N1CCSCC1.
What is the InChIKey of [4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is XVIPFHMBCHJAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S2/c23-20(22-10-12-26-13-11-22)17-14-21-18-9-5-4-8-16(18)19(17)27(24,25)15-6-2-1-3-7-15/h1-9,14H,10-13H2.
What are the key properties of [4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone?
[4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 398.51 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)quinolin-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 50757661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).