2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile

C19H23N3O2S — CID 40818671

IUPAC2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile
SMILESCn1cccc1[C@@H]1CCCCCN1S(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C19H23N3O2S/c1-21-12-7-11-18(21)19-10-3-2-6-13-22(19)25(23,24)15-17-9-5-4-8-16(17)14-20/h4-5,7-9,11-12,19H,2-3,6,10,13,15H2,1H3/t19-/m0/s1
InChIKeyPQWYBMMZHMYJIA-IBGZPJMESA-N
MW357.48 g/mol
LogP3.34
Rot. Bonds4

About 2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile

2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 40818671) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile
PubChem CID40818671
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile
SMILESCn1cccc1[C@@H]1CCCCCN1S(=O)(=O)Cc1ccccc1C#N
InChIInChI=1S/C19H23N3O2S/c1-21-12-7-11-18(21)19-10-3-2-6-13-22(19)25(23,24)15-17-9-5-4-8-16(17)14-20/h4-5,7-9,11-12,19H,2-3,6,10,13,15H2,1H3/t19-/m0/s1
InChIKeyPQWYBMMZHMYJIA-IBGZPJMESA-N
XLogP3.34
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile (CID 40818671) is 2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile is Cn1cccc1[C@@H]1CCCCCN1S(=O)(=O)Cc1ccccc1C#N.
What is the InChIKey of 2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is PQWYBMMZHMYJIA-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-21-12-7-11-18(21)19-10-3-2-6-13-22(19)25(23,24)15-17-9-5-4-8-16(17)14-20/h4-5,7-9,11-12,19H,2-3,6,10,13,15H2,1H3/t19-/m0/s1.
What are the key properties of 2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile?
2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 357.48 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 40818671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).