[(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol

C21H32N2O3S — CID 54651430

IUPAC[(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol
SMILESCC(C)NC[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1S(C)(=O)=O
InChIInChI=1S/C21H32N2O3S/c1-15(2)22-13-19-21(20(14-24)23(19)27(3,25)26)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h7,9-12,15,19-22,24H,4-6,8,13-14H2,1-3H3/t19-,20+,21+/m1/s1
InChIKeyKGZAQDPFIJVXCQ-HKBOAZHASA-N
MW392.57 g/mol
LogP2.73
Rot. Bonds7

About [(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol

[(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol (PubChem CID 54651430) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is [(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol
PubChem CID54651430
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name[(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol
SMILESCC(C)NC[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1S(C)(=O)=O
InChIInChI=1S/C21H32N2O3S/c1-15(2)22-13-19-21(20(14-24)23(19)27(3,25)26)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h7,9-12,15,19-22,24H,4-6,8,13-14H2,1-3H3/t19-,20+,21+/m1/s1
InChIKeyKGZAQDPFIJVXCQ-HKBOAZHASA-N
XLogP2.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol?
The IUPAC name of [(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol (CID 54651430) is [(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol.
What is the SMILES notation for [(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol?
The canonical SMILES for [(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol is CC(C)NC[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1S(C)(=O)=O.
What is the InChIKey of [(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol?
The InChIKey is KGZAQDPFIJVXCQ-HKBOAZHASA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-15(2)22-13-19-21(20(14-24)23(19)27(3,25)26)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h7,9-12,15,19-22,24H,4-6,8,13-14H2,1-3H3/t19-,20+,21+/m1/s1.
What are the key properties of [(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol?
[(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol has a molecular weight of 392.57 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-3-[4-(cyclohexen-1-yl)phenyl]-1-methylsulfonyl-4-[(propan-2-ylamino)methyl]azetidin-2-yl]methanol is sourced from PubChem (CID 54651430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).