4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile

C22H21N3O2S — CID 71578315

IUPAC4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile
SMILESC[C@@H](Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1
InChIInChI=1S/C22H21N3O2S/c1-14(15-3-4-15)25-22-18(12-23)13-24-21-11-17(7-10-20(21)22)16-5-8-19(9-6-16)28(2,26)27/h5-11,13-15H,3-4H2,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeyXKVQYUQVSWFLSA-CQSZACIVSA-N
MW391.50 g/mol
LogP4.39
Rot. Bonds5

About 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile

4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile (PubChem CID 71578315) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile
PubChem CID71578315
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile
SMILESC[C@@H](Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1
InChIInChI=1S/C22H21N3O2S/c1-14(15-3-4-15)25-22-18(12-23)13-24-21-11-17(7-10-20(21)22)16-5-8-19(9-6-16)28(2,26)27/h5-11,13-15H,3-4H2,1-2H3,(H,24,25)/t14-/m1/s1
InChIKeyXKVQYUQVSWFLSA-CQSZACIVSA-N
XLogP4.39
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile?
The IUPAC name of 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile (CID 71578315) is 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile?
The canonical SMILES for 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile is C[C@@H](Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1.
What is the InChIKey of 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile?
The InChIKey is XKVQYUQVSWFLSA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-14(15-3-4-15)25-22-18(12-23)13-24-21-11-17(7-10-20(21)22)16-5-8-19(9-6-16)28(2,26)27/h5-11,13-15H,3-4H2,1-2H3,(H,24,25)/t14-/m1/s1.
What are the key properties of 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile?
4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile has a molecular weight of 391.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-cyclopropylethyl]amino]-7-(4-methylsulfonylphenyl)quinoline-3-carbonitrile is sourced from PubChem (CID 71578315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).