2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile

C20H24N4O2S — CID 1488115

IUPAC2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H24N4O2S/c1-16-13-17(2)22-20(19(16)14-21)23-9-6-10-24(12-11-23)27(25,26)15-18-7-4-3-5-8-18/h3-5,7-8,13H,6,9-12,15H2,1-2H3
InChIKeyTZALWFXUCBVKSU-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.61
Rot. Bonds4

About 2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile

2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 1488115) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID1488115
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H24N4O2S/c1-16-13-17(2)22-20(19(16)14-21)23-9-6-10-24(12-11-23)27(25,26)15-18-7-4-3-5-8-18/h3-5,7-8,13H,6,9-12,15H2,1-2H3
InChIKeyTZALWFXUCBVKSU-UHFFFAOYSA-N
XLogP2.61
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile (CID 1488115) is 2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCCN(S(=O)(=O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is TZALWFXUCBVKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-16-13-17(2)22-20(19(16)14-21)23-9-6-10-24(12-11-23)27(25,26)15-18-7-4-3-5-8-18/h3-5,7-8,13H,6,9-12,15H2,1-2H3.
What are the key properties of 2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile?
2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 384.51 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonyl-1,4-diazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 1488115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).