6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile

C19H18N4O2S — CID 71060970

IUPAC6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile
SMILESCC(C)Nc1c(C#N)nnc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C19H18N4O2S/c1-12(2)21-19-16-10-14(6-9-17(16)22-23-18(19)11-20)13-4-7-15(8-5-13)26(3,24)25/h4-10,12H,1-3H3,(H,21,22)
InChIKeyXKWIZYAKVVFTNB-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.39
Rot. Bonds4

About 6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile

6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile (PubChem CID 71060970) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile
PubChem CID71060970
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile
SMILESCC(C)Nc1c(C#N)nnc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C19H18N4O2S/c1-12(2)21-19-16-10-14(6-9-17(16)22-23-18(19)11-20)13-4-7-15(8-5-13)26(3,24)25/h4-10,12H,1-3H3,(H,21,22)
InChIKeyXKWIZYAKVVFTNB-UHFFFAOYSA-N
XLogP3.39
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile?
The IUPAC name of 6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile (CID 71060970) is 6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile.
What is the SMILES notation for 6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile?
The canonical SMILES for 6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile is CC(C)Nc1c(C#N)nnc2ccc(-c3ccc(S(C)(=O)=O)cc3)cc12.
What is the InChIKey of 6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile?
The InChIKey is XKWIZYAKVVFTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-12(2)21-19-16-10-14(6-9-17(16)22-23-18(19)11-20)13-4-7-15(8-5-13)26(3,24)25/h4-10,12H,1-3H3,(H,21,22).
What are the key properties of 6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile?
6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile has a molecular weight of 366.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfonylphenyl)-4-(propan-2-ylamino)cinnoline-3-carbonitrile is sourced from PubChem (CID 71060970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).