3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile

C18H19N3O2S — CID 95182889

IUPAC3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile
SMILESCN(C)[C@H]1Cc2ccccc2N(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C18H19N3O2S/c1-20(2)16-11-15-7-3-4-9-18(15)21(13-16)24(22,23)17-8-5-6-14(10-17)12-19/h3-10,16H,11,13H2,1-2H3/t16-/m0/s1
InChIKeyRBAIDHJQEMABGF-INIZCTEOSA-N
MW341.44 g/mol
LogP2.24
Rot. Bonds3

About 3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile

3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile (PubChem CID 95182889) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile
PubChem CID95182889
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile
SMILESCN(C)[C@H]1Cc2ccccc2N(S(=O)(=O)c2cccc(C#N)c2)C1
InChIInChI=1S/C18H19N3O2S/c1-20(2)16-11-15-7-3-4-9-18(15)21(13-16)24(22,23)17-8-5-6-14(10-17)12-19/h3-10,16H,11,13H2,1-2H3/t16-/m0/s1
InChIKeyRBAIDHJQEMABGF-INIZCTEOSA-N
XLogP2.24
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine
CID 95182891
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CID 94776755
3-[3-[methoxy(methyl)amino]azetidin-1-yl]sulfonylbenzonitrile
CID 136571217
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-methyl-3,4-dihydro-2H-quinoline
CID 110602519
3-(3,5-dimethylpiperazin-1-yl)sulfonylbenzonitrile
CID 63873096
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzonitrile
CID 7510224
5-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]thiophene-2-carbonitrile
CID 106268220
3-cyano-N-cyclopentyl-N-methylbenzenesulfonamide
CID 18121874
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-[(3-piperazin-1-yl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)sulfonyl]benzonitrile
CID 71026717
[4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118163337
1-(benzenesulfonyl)-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 126480885

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile (CID 95182889) is 3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile is CN(C)[C@H]1Cc2ccccc2N(S(=O)(=O)c2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile?
The InChIKey is RBAIDHJQEMABGF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-20(2)16-11-15-7-3-4-9-18(15)21(13-16)24(22,23)17-8-5-6-14(10-17)12-19/h3-10,16H,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile?
3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile has a molecular weight of 341.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-(dimethylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 95182889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).