3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol

C20H27NO5S — CID 69187200

IUPAC3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol
SMILESCC(C)C(O)(CCC1OCCCO1)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H27NO5S/c1-16(2)20(22,11-9-19-25-13-6-14-26-19)17-10-12-21(15-17)27(23,24)18-7-4-3-5-8-18/h3-5,7-8,10,12,15-16,19,22H,6,9,11,13-14H2,1-2H3
InChIKeyDFBJUVVCYXEURK-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.11
Rot. Bonds7

About 3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol

3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol (PubChem CID 69187200) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol
PubChem CID69187200
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Name3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol
SMILESCC(C)C(O)(CCC1OCCCO1)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H27NO5S/c1-16(2)20(22,11-9-19-25-13-6-14-26-19)17-10-12-21(15-17)27(23,24)18-7-4-3-5-8-18/h3-5,7-8,10,12,15-16,19,22H,6,9,11,13-14H2,1-2H3
InChIKeyDFBJUVVCYXEURK-UHFFFAOYSA-N
XLogP3.11
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol?
The IUPAC name of 3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol (CID 69187200) is 3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol.
What is the SMILES notation for 3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol?
The canonical SMILES for 3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol is CC(C)C(O)(CCC1OCCCO1)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol?
The InChIKey is DFBJUVVCYXEURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-16(2)20(22,11-9-19-25-13-6-14-26-19)17-10-12-21(15-17)27(23,24)18-7-4-3-5-8-18/h3-5,7-8,10,12,15-16,19,22H,6,9,11,13-14H2,1-2H3.
What are the key properties of 3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol?
3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol has a molecular weight of 393.51 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol is sourced from PubChem (CID 69187200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).