6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile

C16H17ClN4O2S2 — CID 133320646

IUPAC6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(Cl)cc2c1NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C16H17ClN4O2S2/c17-13-1-2-15-14(9-13)16(12(10-18)11-20-15)19-3-8-25(22,23)21-4-6-24-7-5-21/h1-2,9,11H,3-8H2,(H,19,20)
InChIKeyGJBJBLWWCRBSGA-UHFFFAOYSA-N
MW396.93 g/mol
LogP2.55
Rot. Bonds5

About 6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile

6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile (PubChem CID 133320646) has the molecular formula C16H17ClN4O2S2 and a molecular weight of 396.93 g/mol. Its IUPAC name is 6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile
PubChem CID133320646
Molecular FormulaC16H17ClN4O2S2
Molecular Weight396.93 g/mol
Exact Mass396.05
IUPAC Name6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(Cl)cc2c1NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C16H17ClN4O2S2/c17-13-1-2-15-14(9-13)16(12(10-18)11-20-15)19-3-8-25(22,23)21-4-6-24-7-5-21/h1-2,9,11H,3-8H2,(H,19,20)
InChIKeyGJBJBLWWCRBSGA-UHFFFAOYSA-N
XLogP2.55
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.93
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-4-[2-[4-(hydroxymethyl)phenyl]ethylamino]quinoline-3-carbonitrile
CID 133434869
4-(benzylamino)-6-chloroquinoline-3-carbonitrile
CID 27371495
6-chloro-4-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methylamino]quinoline-3-carbonitrile
CID 133318327
4-[(6-chloro-3-cyanoquinolin-4-yl)amino]-N-cyclopropylbutanamide
CID 133317003
6-chloro-4-[(2-piperidin-1-yl-4-pyridinyl)methylamino]quinoline-3-carbonitrile
CID 133318351
2-[(6-chloro-3-cyanoquinolin-4-yl)amino]-N-(cyclopropylmethyl)acetamide
CID 133441762
6-chloro-4-[(2-phenyloxolan-3-yl)methylamino]quinoline-3-carbonitrile
CID 133353488
6-chloro-4-[(4-methoxyphenyl)methylamino]quinoline-3-carbonitrile;hydrochloride
CID 71779770
6-chloro-4-[(1-propanoylpyrrolidin-3-yl)amino]quinoline-3-carbonitrile
CID 133366599
6-chloro-4-[(2-hydroxy-2,3-dimethylpentyl)amino]quinoline-3-carbonitrile
CID 133352675
6-chloro-4-(4-fluoroanilino)quinoline-3-carbonitrile
CID 50768733
6-chloro-4-(4-methylanilino)quinoline-3-carbonitrile
CID 50768417

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile (CID 133320646) is 6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile is N#Cc1cnc2ccc(Cl)cc2c1NCCS(=O)(=O)N1CCSCC1.
What is the InChIKey of 6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile?
The InChIKey is GJBJBLWWCRBSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2S2/c17-13-1-2-15-14(9-13)16(12(10-18)11-20-15)19-3-8-25(22,23)21-4-6-24-7-5-21/h1-2,9,11H,3-8H2,(H,19,20).
What are the key properties of 6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile?
6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile has a molecular weight of 396.93 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(2-thiomorpholin-4-ylsulfonylethylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 133320646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).