N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide

C20H24N2O4S — CID 54651361

IUPACN-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@H]1CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O4S/c1-15(24)22-18(20(19(22)14-23)16-9-5-3-6-10-16)13-21(2)27(25,26)17-11-7-4-8-12-17/h3-12,18-20,23H,13-14H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyLPUDRZQFDFCAPE-AQNXPRMDSA-N
MW388.49 g/mol
LogP1.68
Rot. Bonds6

About N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide

N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 54651361) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID54651361
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide
SMILESCC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@H]1CN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24N2O4S/c1-15(24)22-18(20(19(22)14-23)16-9-5-3-6-10-16)13-21(2)27(25,26)17-11-7-4-8-12-17/h3-12,18-20,23H,13-14H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyLPUDRZQFDFCAPE-AQNXPRMDSA-N
XLogP1.68
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide 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 N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide (CID 54651361) is N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide is CC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@H]1CN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is LPUDRZQFDFCAPE-AQNXPRMDSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-15(24)22-18(20(19(22)14-23)16-9-5-3-6-10-16)13-21(2)27(25,26)17-11-7-4-8-12-17/h3-12,18-20,23H,13-14H2,1-2H3/t18-,19-,20+/m1/s1.
What are the key properties of N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide?
N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 388.49 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4S)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 54651361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).