2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile

C14H17N3O3S — CID 164640690

IUPAC2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile
SMILESCS(=O)(=O)[C@H]1CCCCN(C(=O)c2cc(C#N)ccn2)C1
InChIInChI=1S/C14H17N3O3S/c1-21(19,20)12-4-2-3-7-17(10-12)14(18)13-8-11(9-15)5-6-16-13/h5-6,8,12H,2-4,7,10H2,1H3/t12-/m0/s1
InChIKeyHXPSKEURHWUPSI-LBPRGKRZSA-N
MW307.38 g/mol
LogP0.99
Rot. Bonds2

About 2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile

2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile (PubChem CID 164640690) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile
PubChem CID164640690
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile
SMILESCS(=O)(=O)[C@H]1CCCCN(C(=O)c2cc(C#N)ccn2)C1
InChIInChI=1S/C14H17N3O3S/c1-21(19,20)12-4-2-3-7-17(10-12)14(18)13-8-11(9-15)5-6-16-13/h5-6,8,12H,2-4,7,10H2,1H3/t12-/m0/s1
InChIKeyHXPSKEURHWUPSI-LBPRGKRZSA-N
XLogP0.99
TPSA91.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile (CID 164640690) is 2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile is CS(=O)(=O)[C@H]1CCCCN(C(=O)c2cc(C#N)ccn2)C1.
What is the InChIKey of 2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile?
The InChIKey is HXPSKEURHWUPSI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-21(19,20)12-4-2-3-7-17(10-12)14(18)13-8-11(9-15)5-6-16-13/h5-6,8,12H,2-4,7,10H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile?
2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile has a molecular weight of 307.38 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylsulfonylazepane-1-carbonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 164640690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).