N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide

C19H28N2O3S — CID 54651198

IUPACN-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CNS(C)(=O)=O)N(CC3CC3)[C@H]2CO)cc1
InChIInChI=1S/C19H28N2O3S/c1-3-4-14-7-9-16(10-8-14)19-17(11-20-25(2,23)24)21(18(19)13-22)12-15-5-6-15/h3-4,7-10,15,17-20,22H,5-6,11-13H2,1-2H3/b4-3+/t17-,18+,19+/m1/s1
InChIKeyFLKLBMGXETZBLX-QGZQEYEKSA-N
MW364.51 g/mol
LogP1.81
Rot. Bonds8

About N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide

N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide (PubChem CID 54651198) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide
PubChem CID54651198
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC NameN-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CNS(C)(=O)=O)N(CC3CC3)[C@H]2CO)cc1
InChIInChI=1S/C19H28N2O3S/c1-3-4-14-7-9-16(10-8-14)19-17(11-20-25(2,23)24)21(18(19)13-22)12-15-5-6-15/h3-4,7-10,15,17-20,22H,5-6,11-13H2,1-2H3/b4-3+/t17-,18+,19+/m1/s1
InChIKeyFLKLBMGXETZBLX-QGZQEYEKSA-N
XLogP1.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide (CID 54651198) is N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide is C/C=C/c1ccc([C@H]2[C@@H](CNS(C)(=O)=O)N(CC3CC3)[C@H]2CO)cc1.
What is the InChIKey of N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide?
The InChIKey is FLKLBMGXETZBLX-QGZQEYEKSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-3-4-14-7-9-16(10-8-14)19-17(11-20-25(2,23)24)21(18(19)13-22)12-15-5-6-15/h3-4,7-10,15,17-20,22H,5-6,11-13H2,1-2H3/b4-3+/t17-,18+,19+/m1/s1.
What are the key properties of N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide?
N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide has a molecular weight of 364.51 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4R)-1-(cyclopropylmethyl)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 54651198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).