N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide

C20H26N2O3S — CID 54651274

IUPACN-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C[C@@H]1N[C@@H](CO)[C@@H]1c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26N2O3S/c1-15(2)22(26(24,25)17-11-7-4-8-12-17)13-18-20(19(14-23)21-18)16-9-5-3-6-10-16/h3-12,15,18-21,23H,13-14H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeyMJHLLXRZRXRNAA-SLFFLAALSA-N
MW374.51 g/mol
LogP2.20
Rot. Bonds7

About N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide

N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 54651274) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID54651274
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C[C@@H]1N[C@@H](CO)[C@@H]1c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26N2O3S/c1-15(2)22(26(24,25)17-11-7-4-8-12-17)13-18-20(19(14-23)21-18)16-9-5-3-6-10-16/h3-12,15,18-21,23H,13-14H2,1-2H3/t18-,19-,20+/m0/s1
InChIKeyMJHLLXRZRXRNAA-SLFFLAALSA-N
XLogP2.20
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide (CID 54651274) is N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide is CC(C)N(C[C@@H]1N[C@@H](CO)[C@@H]1c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is MJHLLXRZRXRNAA-SLFFLAALSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-15(2)22(26(24,25)17-11-7-4-8-12-17)13-18-20(19(14-23)21-18)16-9-5-3-6-10-16/h3-12,15,18-21,23H,13-14H2,1-2H3/t18-,19-,20+/m0/s1.
What are the key properties of N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide?
N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 374.51 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R)-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 54651274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).