N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate

C24H21F2N2O6S- — CID 59839642

IUPACN-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(NS(=O)(=O)[O-])cc2O)N1c1ccc(F)cc1
InChIInChI=1S/C24H22F2N2O6S/c25-15-3-1-14(2-4-15)21(29)12-11-20-23(28(24(20)31)18-8-5-16(26)6-9-18)19-10-7-17(13-22(19)30)27-35(32,33)34/h1-10,13,20-21,23,27,29-30H,11-12H2,(H,32,33,34)/p-1/t20-,21+,23-/m1/s1
InChIKeyMHLJFZSHNCULGC-FUPPJEDESA-M
MW503.50 g/mol
LogP3.76
Rot. Bonds8

About N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate

N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate (PubChem CID 59839642) has the molecular formula C24H21F2N2O6S- and a molecular weight of 503.50 g/mol. Its IUPAC name is N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate.

Molecular Properties

Compound NameN-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate
PubChem CID59839642
Molecular FormulaC24H21F2N2O6S-
Molecular Weight503.50 g/mol
Exact Mass503.11
IUPAC NameN-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(NS(=O)(=O)[O-])cc2O)N1c1ccc(F)cc1
InChIInChI=1S/C24H22F2N2O6S/c25-15-3-1-14(2-4-15)21(29)12-11-20-23(28(24(20)31)18-8-5-16(26)6-9-18)19-10-7-17(13-22(19)30)27-35(32,33)34/h1-10,13,20-21,23,27,29-30H,11-12H2,(H,32,33,34)/p-1/t20-,21+,23-/m1/s1
InChIKeyMHLJFZSHNCULGC-FUPPJEDESA-M
XLogP3.76
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate?
The IUPAC name of N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate (CID 59839642) is N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate.
What is the SMILES notation for N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate?
The canonical SMILES for N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(NS(=O)(=O)[O-])cc2O)N1c1ccc(F)cc1.
What is the InChIKey of N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate?
The InChIKey is MHLJFZSHNCULGC-FUPPJEDESA-M. The full InChI is InChI=1S/C24H22F2N2O6S/c25-15-3-1-14(2-4-15)21(29)12-11-20-23(28(24(20)31)18-8-5-16(26)6-9-18)19-10-7-17(13-22(19)30)27-35(32,33)34/h1-10,13,20-21,23,27,29-30H,11-12H2,(H,32,33,34)/p-1/t20-,21+,23-/m1/s1.
What are the key properties of N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate?
N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate has a molecular weight of 503.50 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]-3-hydroxyphenyl]sulfamate is sourced from PubChem (CID 59839642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).