3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C18H23N3O3S — CID 52992560

IUPAC3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C18H23N3O3S/c22-18(8-13-25(23,24)17-4-2-1-3-5-17)21-10-6-16(7-11-21)14-20-12-9-19-15-20/h1-5,9,12,15-16H,6-8,10-11,13-14H2
InChIKeyZLWYBIHIBKEBNA-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.99
Rot. Bonds6

About 3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 52992560) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID52992560
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C18H23N3O3S/c22-18(8-13-25(23,24)17-4-2-1-3-5-17)21-10-6-16(7-11-21)14-20-12-9-19-15-20/h1-5,9,12,15-16H,6-8,10-11,13-14H2
InChIKeyZLWYBIHIBKEBNA-UHFFFAOYSA-N
XLogP1.99
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 52992560) is 3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCC(Cn2ccnc2)CC1.
What is the InChIKey of 3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is ZLWYBIHIBKEBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c22-18(8-13-25(23,24)17-4-2-1-3-5-17)21-10-6-16(7-11-21)14-20-12-9-19-15-20/h1-5,9,12,15-16H,6-8,10-11,13-14H2.
What are the key properties of 3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 361.47 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 52992560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).