(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine

C19H22BrNO2S — CID 101070988

IUPAC(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)[C@H](Br)[C@@H]2C(C)C)cc1
InChIInChI=1S/C19H22BrNO2S/c1-13(2)18-17(20)19(15-7-5-4-6-8-15)21(18)24(22,23)16-11-9-14(3)10-12-16/h4-13,17-19H,1-3H3/t17-,18+,19+/m1/s1
InChIKeyPMBBRAIDYNACLJ-QYZOEREBSA-N
MW408.36 g/mol
LogP4.53
Rot. Bonds4

About (2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine

(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine (PubChem CID 101070988) has the molecular formula C19H22BrNO2S and a molecular weight of 408.36 g/mol. Its IUPAC name is (2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine.

Molecular Properties

Compound Name(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine
PubChem CID101070988
Molecular FormulaC19H22BrNO2S
Molecular Weight408.36 g/mol
Exact Mass407.06
IUPAC Name(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)[C@H](Br)[C@@H]2C(C)C)cc1
InChIInChI=1S/C19H22BrNO2S/c1-13(2)18-17(20)19(15-7-5-4-6-8-15)21(18)24(22,23)16-11-9-14(3)10-12-16/h4-13,17-19H,1-3H3/t17-,18+,19+/m1/s1
InChIKeyPMBBRAIDYNACLJ-QYZOEREBSA-N
XLogP4.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-[(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]-phenylmethanol
CID 102373671
(4R)-4-bromo-5-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-oxazolidine
CID 102196509
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carbaldehyde
CID 134884122
(2S,3S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-3-phenylaziridine
CID 24764030
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
(2S,4R)-3-[(1S)-1-(4-methylphenyl)propyl]-1-(4-methylphenyl)sulfonyl-2,4-diphenylazetidine
CID 46210687
(3S,5R)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-propan-2-ylmorpholine
CID 134953438
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
(2S,3S)-N,N-dimethyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxamide
CID 15326329
2,2-dimethyl-1-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]propan-1-one
CID 10066920
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine?
The IUPAC name of (2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine (CID 101070988) is (2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine.
What is the SMILES notation for (2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine?
The canonical SMILES for (2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3)[C@H](Br)[C@@H]2C(C)C)cc1.
What is the InChIKey of (2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine?
The InChIKey is PMBBRAIDYNACLJ-QYZOEREBSA-N. The full InChI is InChI=1S/C19H22BrNO2S/c1-13(2)18-17(20)19(15-7-5-4-6-8-15)21(18)24(22,23)16-11-9-14(3)10-12-16/h4-13,17-19H,1-3H3/t17-,18+,19+/m1/s1.
What are the key properties of (2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine?
(2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine has a molecular weight of 408.36 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-bromo-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-ylazetidine is sourced from PubChem (CID 101070988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).