(NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide

C30H25BrN2O3S — CID 177466308

IUPAC(NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\Cc2ccccc2)N2[C@H](C(=O)c3ccccc3)[C@H]2c2cccc(Br)c2)cc1
InChIInChI=1S/C30H25BrN2O3S/c1-21-15-17-26(18-16-21)37(35,36)32-27(19-22-9-4-2-5-10-22)33-28(24-13-8-14-25(31)20-24)29(33)30(34)23-11-6-3-7-12-23/h2-18,20,28-29H,19H2,1H3/b32-27+/t28-,29+,33?/m1/s1
InChIKeyHNECXAAZHQLMFH-WDIWOWINSA-N
MW573.51 g/mol
LogP6.40
Rot. Bonds7

About (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide

(NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide (PubChem CID 177466308) has the molecular formula C30H25BrN2O3S and a molecular weight of 573.51 g/mol. Its IUPAC name is (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide
PubChem CID177466308
Molecular FormulaC30H25BrN2O3S
Molecular Weight573.51 g/mol
Exact Mass572.08
IUPAC Name(NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C(\Cc2ccccc2)N2[C@H](C(=O)c3ccccc3)[C@H]2c2cccc(Br)c2)cc1
InChIInChI=1S/C30H25BrN2O3S/c1-21-15-17-26(18-16-21)37(35,36)32-27(19-22-9-4-2-5-10-22)33-28(24-13-8-14-25(31)20-24)29(33)30(34)23-11-6-3-7-12-23/h2-18,20,28-29H,19H2,1H3/b32-27+/t28-,29+,33?/m1/s1
InChIKeyHNECXAAZHQLMFH-WDIWOWINSA-N
XLogP6.40
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.51
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide (CID 177466308) is (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C(\Cc2ccccc2)N2[C@H](C(=O)c3ccccc3)[C@H]2c2cccc(Br)c2)cc1.
What is the InChIKey of (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide?
The InChIKey is HNECXAAZHQLMFH-WDIWOWINSA-N. The full InChI is InChI=1S/C30H25BrN2O3S/c1-21-15-17-26(18-16-21)37(35,36)32-27(19-22-9-4-2-5-10-22)33-28(24-13-8-14-25(31)20-24)29(33)30(34)23-11-6-3-7-12-23/h2-18,20,28-29H,19H2,1H3/b32-27+/t28-,29+,33?/m1/s1.
What are the key properties of (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide?
(NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide has a molecular weight of 573.51 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(2S,3R)-2-benzoyl-3-(3-bromophenyl)aziridin-1-yl]-2-phenylethylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 177466308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).