N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide

C18H28N2O4S — CID 54651381

IUPACN-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide
SMILESCCC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CN(C(C)C)S(C)(=O)=O
InChIInChI=1S/C18H28N2O4S/c1-5-17(22)20-15(11-19(13(2)3)25(4,23)24)18(16(20)12-21)14-9-7-6-8-10-14/h6-10,13,15-16,18,21H,5,11-12H2,1-4H3/t15-,16-,18-/m1/s1
InChIKeyXIPGPWYGMVQVNH-JFIYKMOQSA-N
MW368.50 g/mol
LogP1.42
Rot. Bonds7

About N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide

N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide (PubChem CID 54651381) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide
PubChem CID54651381
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC NameN-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide
SMILESCCC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CN(C(C)C)S(C)(=O)=O
InChIInChI=1S/C18H28N2O4S/c1-5-17(22)20-15(11-19(13(2)3)25(4,23)24)18(16(20)12-21)14-9-7-6-8-10-14/h6-10,13,15-16,18,21H,5,11-12H2,1-4H3/t15-,16-,18-/m1/s1
InChIKeyXIPGPWYGMVQVNH-JFIYKMOQSA-N
XLogP1.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide?
The IUPAC name of N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide (CID 54651381) is N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide is CCC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@H]1CN(C(C)C)S(C)(=O)=O.
What is the InChIKey of N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide?
The InChIKey is XIPGPWYGMVQVNH-JFIYKMOQSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-5-17(22)20-15(11-19(13(2)3)25(4,23)24)18(16(20)12-21)14-9-7-6-8-10-14/h6-10,13,15-16,18,21H,5,11-12H2,1-4H3/t15-,16-,18-/m1/s1.
What are the key properties of N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide?
N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide has a molecular weight of 368.50 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-propanoylazetidin-2-yl]methyl]-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 54651381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).