N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide

C18H26N2O3S — CID 54651663

IUPACN-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(C[C@@H]1N[C@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C18H26N2O3S/c1-20(24(2,22)23)11-16-18(17(12-21)19-16)15-9-7-14(8-10-15)13-5-3-4-6-13/h5,7-10,16-19,21H,3-4,6,11-12H2,1-2H3/t16-,17+,18+/m0/s1
InChIKeyHVBHXWDFBVDZGK-RCCFBDPRSA-N
MW350.48 g/mol
LogP1.56
Rot. Bonds6

About N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide

N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 54651663) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide
PubChem CID54651663
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(C[C@@H]1N[C@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C18H26N2O3S/c1-20(24(2,22)23)11-16-18(17(12-21)19-16)15-9-7-14(8-10-15)13-5-3-4-6-13/h5,7-10,16-19,21H,3-4,6,11-12H2,1-2H3/t16-,17+,18+/m0/s1
InChIKeyHVBHXWDFBVDZGK-RCCFBDPRSA-N
XLogP1.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide (CID 54651663) is N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide is CN(C[C@@H]1N[C@H](CO)[C@@H]1c1ccc(C2=CCCC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is HVBHXWDFBVDZGK-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-20(24(2,22)23)11-16-18(17(12-21)19-16)15-9-7-14(8-10-15)13-5-3-4-6-13/h5,7-10,16-19,21H,3-4,6,11-12H2,1-2H3/t16-,17+,18+/m0/s1.
What are the key properties of N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide?
N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 350.48 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S)-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54651663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).