2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile

C18H25N3O2S — CID 118290234

IUPAC2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile
SMILESCS(=O)(=O)N1CCC(CC#N)(CNC2CC2c2ccccc2)CC1
InChIInChI=1S/C18H25N3O2S/c1-24(22,23)21-11-8-18(7-10-19,9-12-21)14-20-17-13-16(17)15-5-3-2-4-6-15/h2-6,16-17,20H,7-9,11-14H2,1H3
InChIKeyNFIRZTNIUGSSEX-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.09
Rot. Bonds6

About 2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile

2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile (PubChem CID 118290234) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile
PubChem CID118290234
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile
SMILESCS(=O)(=O)N1CCC(CC#N)(CNC2CC2c2ccccc2)CC1
InChIInChI=1S/C18H25N3O2S/c1-24(22,23)21-11-8-18(7-10-19,9-12-21)14-20-17-13-16(17)15-5-3-2-4-6-15/h2-6,16-17,20H,7-9,11-14H2,1H3
InChIKeyNFIRZTNIUGSSEX-UHFFFAOYSA-N
XLogP2.09
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile (CID 118290234) is 2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile is CS(=O)(=O)N1CCC(CC#N)(CNC2CC2c2ccccc2)CC1.
What is the InChIKey of 2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile?
The InChIKey is NFIRZTNIUGSSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-24(22,23)21-11-8-18(7-10-19,9-12-21)14-20-17-13-16(17)15-5-3-2-4-6-15/h2-6,16-17,20H,7-9,11-14H2,1H3.
What are the key properties of 2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile?
2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile has a molecular weight of 347.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methylsulfonyl-4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 118290234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).