3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine

C20H28N2O2S — CID 152950054

IUPAC3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=NC(c3cccnc3)=CC2)CC1
InChIInChI=1S/C20H28N2O2S/c1-20(2,3)25(23,24)14-15-6-8-16(9-7-15)18-10-11-19(22-18)17-5-4-12-21-13-17/h4-5,11-13,15-16H,6-10,14H2,1-3H3
InChIKeyUONDSYKPEOEHFC-UHFFFAOYSA-N
MW360.52 g/mol
LogP4.29
Rot. Bonds4

About 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine

3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine (PubChem CID 152950054) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine.

Molecular Properties

Compound Name3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine
PubChem CID152950054
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine
SMILESCC(C)(C)S(=O)(=O)CC1CCC(C2=NC(c3cccnc3)=CC2)CC1
InChIInChI=1S/C20H28N2O2S/c1-20(2,3)25(23,24)14-15-6-8-16(9-7-15)18-10-11-19(22-18)17-5-4-12-21-13-17/h4-5,11-13,15-16H,6-10,14H2,1-3H3
InChIKeyUONDSYKPEOEHFC-UHFFFAOYSA-N
XLogP4.29
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine?
The IUPAC name of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine (CID 152950054) is 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine.
What is the SMILES notation for 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine?
The canonical SMILES for 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine is CC(C)(C)S(=O)(=O)CC1CCC(C2=NC(c3cccnc3)=CC2)CC1.
What is the InChIKey of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine?
The InChIKey is UONDSYKPEOEHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-20(2,3)25(23,24)14-15-6-8-16(9-7-15)18-10-11-19(22-18)17-5-4-12-21-13-17/h4-5,11-13,15-16H,6-10,14H2,1-3H3.
What are the key properties of 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine?
3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine has a molecular weight of 360.52 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]-3H-pyrrol-5-yl]pyridine is sourced from PubChem (CID 152950054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).