(NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide

C28H23BrN2O2S — CID 11663736

IUPAC(NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2/[C@H](c3ccc(Br)cc3)[C@@H](c3ccccc3)N2c2ccccc2)cc1
InChIInChI=1S/C28H23BrN2O2S/c1-20-12-18-25(19-13-20)34(32,33)30-28-26(21-14-16-23(29)17-15-21)27(22-8-4-2-5-9-22)31(28)24-10-6-3-7-11-24/h2-19,26-27H,1H3/b30-28-/t26-,27-/m1/s1
InChIKeyKQNQQEHXWSNNRV-UWSRQKEQSA-N
MW531.48 g/mol
LogP6.89
Rot. Bonds5

About (NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide

(NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 11663736) has the molecular formula C28H23BrN2O2S and a molecular weight of 531.48 g/mol. Its IUPAC name is (NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID11663736
Molecular FormulaC28H23BrN2O2S
Molecular Weight531.48 g/mol
Exact Mass530.07
IUPAC Name(NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2/[C@H](c3ccc(Br)cc3)[C@@H](c3ccccc3)N2c2ccccc2)cc1
InChIInChI=1S/C28H23BrN2O2S/c1-20-12-18-25(19-13-20)34(32,33)30-28-26(21-14-16-23(29)17-15-21)27(22-8-4-2-5-9-22)31(28)24-10-6-3-7-11-24/h2-19,26-27H,1H3/b30-28-/t26-,27-/m1/s1
InChIKeyKQNQQEHXWSNNRV-UWSRQKEQSA-N
XLogP6.89
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(NE)-4-bromo-N-[1-[2-[[2-[(2E)-2-(4-bromophenyl)sulfonylimino-4-(4-methoxyphenyl)-3-phenylazetidin-1-yl]phenyl]disulfanyl]phenyl]-4-(4-methoxyphenyl)-3-phenylazetidin-2-ylidene]benzenesulfonamide
CID 73054051
(NZ)-4-methyl-N-[(4S)-4-(4-methylphenyl)-3,6-diphenyl-4H-1,3-oxazin-2-ylidene]benzenesulfonamide
CID 135008594
(NZ)-4-methyl-N-(3-phenyl-1-propan-2-yl-4-propan-2-yliminoazetidin-2-ylidene)benzenesulfonamide
CID 177384999
1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one
CID 15159107
(NZ)-N-(1,3-dimethyl-3H-indol-2-ylidene)-4-methylbenzenesulfonamide
CID 134907065
4-bromo-N-(5,5-dimethyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)benzenesulfonamide
CID 4009019
4-methyl-N-(4-oxo-3-phenyl-1,3-thiazetidin-2-ylidene)benzenesulfonamide
CID 5257741
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
(3R,4R)-3-amino-1-(4-bromophenyl)-4-(4-methylphenyl)azetidin-2-one
CID 124503407
(NZ)-N-(2,3-diphenyl-1,2,4-thiadiazol-5-ylidene)-4-methylbenzenesulfonamide
CID 12686867
4-methyl-N-(5-methyl-4-oxo-2-phenylpyrazol-3-ylidene)benzenesulfonamide
CID 70423870
(NE)-N-[3-(4-methoxyphenyl)-4,6-diphenyl-4H-1,3-oxazin-2-ylidene]-4-methylbenzenesulfonamide
CID 135068633

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide (CID 11663736) is (NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2/[C@H](c3ccc(Br)cc3)[C@@H](c3ccccc3)N2c2ccccc2)cc1.
What is the InChIKey of (NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is KQNQQEHXWSNNRV-UWSRQKEQSA-N. The full InChI is InChI=1S/C28H23BrN2O2S/c1-20-12-18-25(19-13-20)34(32,33)30-28-26(21-14-16-23(29)17-15-21)27(22-8-4-2-5-9-22)31(28)24-10-6-3-7-11-24/h2-19,26-27H,1H3/b30-28-/t26-,27-/m1/s1.
What are the key properties of (NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide?
(NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 531.48 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(3R,4S)-3-(4-bromophenyl)-1,4-diphenylazetidin-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11663736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).