(4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone

C22H18ClNO3S — CID 134999473

IUPAC(4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H18ClNO3S/c1-15-7-13-19(14-8-15)28(26,27)24-20(16-5-3-2-4-6-16)21(24)22(25)17-9-11-18(23)12-10-17/h2-14,20-21H,1H3/t20-,21+,24?/m1/s1
InChIKeyBRMZPNFPUHDHKH-JBAPTLGWSA-N
MW411.91 g/mol
LogP4.65
Rot. Bonds5

About (4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone

(4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone (PubChem CID 134999473) has the molecular formula C22H18ClNO3S and a molecular weight of 411.91 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone
PubChem CID134999473
Molecular FormulaC22H18ClNO3S
Molecular Weight411.91 g/mol
Exact Mass411.07
IUPAC Name(4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H18ClNO3S/c1-15-7-13-19(14-8-15)28(26,27)24-20(16-5-3-2-4-6-16)21(24)22(25)17-9-11-18(23)12-10-17/h2-14,20-21H,1H3/t20-,21+,24?/m1/s1
InChIKeyBRMZPNFPUHDHKH-JBAPTLGWSA-N
XLogP4.65
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone (CID 134999473) is (4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone?
The InChIKey is BRMZPNFPUHDHKH-JBAPTLGWSA-N. The full InChI is InChI=1S/C22H18ClNO3S/c1-15-7-13-19(14-8-15)28(26,27)24-20(16-5-3-2-4-6-16)21(24)22(25)17-9-11-18(23)12-10-17/h2-14,20-21H,1H3/t20-,21+,24?/m1/s1.
What are the key properties of (4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone?
(4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone has a molecular weight of 411.91 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(2S,3R)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]methanone is sourced from PubChem (CID 134999473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).