1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane

C17H26N2O2S — CID 136529901

IUPAC1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane
SMILESCS(=O)(=O)c1ccc(N2CCCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C17H26N2O2S/c1-22(20,21)17-8-6-16(7-9-17)19-13-4-5-15(10-14-19)18-11-2-3-12-18/h6-9,15H,2-5,10-14H2,1H3
InChIKeyAYZJPNYZTUICSM-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.54
Rot. Bonds3

About 1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane

1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane (PubChem CID 136529901) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane
PubChem CID136529901
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane
SMILESCS(=O)(=O)c1ccc(N2CCCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C17H26N2O2S/c1-22(20,21)17-8-6-16(7-9-17)19-13-4-5-15(10-14-19)18-11-2-3-12-18/h6-9,15H,2-5,10-14H2,1H3
InChIKeyAYZJPNYZTUICSM-UHFFFAOYSA-N
XLogP2.54
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-piperidin-1-ylpiperidin-1-yl)benzenesulfonic acid
CID 22146992
N-methyl-1-(4-methylsulfonylphenyl)piperidin-3-amine
CID 62546364
1-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 143437550
methane;4-piperidin-1-yl-1-(4-propan-2-ylphenyl)piperidine;bis(1-(4-propan-2-ylphenyl)piperidine)
CID 165092457
1-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]ethanone
CID 20673114
N-[1-(4-methylsulfonylphenyl)piperidin-3-yl]methanesulfonamide
CID 163354197
N-methyl-1-(4-methylsulfonylphenyl)piperidine-3-carboxamide
CID 166604954
1-(4-ethylphenyl)-4-piperidin-1-ylpiperidine
CID 59545859
cyclohexyl-[4-[1-(4-methylsulfonylphenyl)piperidin-4-yl]piperidin-1-yl]methanone
CID 59252345
2-(4-piperidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922742
[1-(4-methylsulfonylphenyl)piperidin-4-yl] acetate
CID 133451665
[1-(4-methylsulfonylphenyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166604975

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane?
The IUPAC name of 1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane (CID 136529901) is 1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane is CS(=O)(=O)c1ccc(N2CCCC(N3CCCC3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane?
The InChIKey is AYZJPNYZTUICSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-22(20,21)17-8-6-16(7-9-17)19-13-4-5-15(10-14-19)18-11-2-3-12-18/h6-9,15H,2-5,10-14H2,1H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane?
1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane has a molecular weight of 322.47 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylazepane is sourced from PubChem (CID 136529901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).