(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

C56H44Br2N4O6S4 — CID 73054051

IUPAC(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
SMILESCOc1ccc(C2C(c3ccccc3)/C(=N\S(=O)(=O)c3ccc(Br)cc3)N2c2ccccc2SSc2ccccc2N2/C(=N/S(=O)(=O)c3ccc(Br)cc3)C(c3ccccc3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H44Br2N4O6S4/c1-67-43-29-21-39(22-30-43)53-51(37-13-5-3-6-14-37)55(59-71(63,64)45-33-25-41(57)26-34-45)61(53)47-17-9-11-19-49(47)69-70-50-20-12-10-18-48(50)62-54(40-23-31-44(68-2)32-24-40)52(38-15-7-4-8-16-38)56(62)60-72(65,66)46-35-27-42(58)28-36-46/h3-36,51-54H,1-2H3/b59-55+,60-56+
InChIKeyVYQPDWHPIQVZJM-JVTILALASA-N
MW1157.07 g/mol
LogP14.29
Rot. Bonds15

About (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

(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 (PubChem CID 73054051) has the molecular formula C56H44Br2N4O6S4 and a molecular weight of 1157.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73054051
Molecular FormulaC56H44Br2N4O6S4
Molecular Weight1157.07 g/mol
Exact Mass1154.05
IUPAC Name(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
SMILESCOc1ccc(C2C(c3ccccc3)/C(=N\S(=O)(=O)c3ccc(Br)cc3)N2c2ccccc2SSc2ccccc2N2/C(=N/S(=O)(=O)c3ccc(Br)cc3)C(c3ccccc3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C56H44Br2N4O6S4/c1-67-43-29-21-39(22-30-43)53-51(37-13-5-3-6-14-37)55(59-71(63,64)45-33-25-41(57)26-34-45)61(53)47-17-9-11-19-49(47)69-70-50-20-12-10-18-48(50)62-54(40-23-31-44(68-2)32-24-40)52(38-15-7-4-8-16-38)56(62)60-72(65,66)46-35-27-42(58)28-36-46/h3-36,51-54H,1-2H3/b59-55+,60-56+
InChIKeyVYQPDWHPIQVZJM-JVTILALASA-N
XLogP14.29
TPSA117.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.07
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(C2C(c3ccccc3)/C(=N\S(=O)(=O)c3ccc(Br)cc3)N2c2ccccc2SSc2ccccc2N2/C(=N/S(=O)(=O)c3ccc(Br)cc3)C(c3ccccc3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is VYQPDWHPIQVZJM-JVTILALASA-N. The full InChI is InChI=1S/C56H44Br2N4O6S4/c1-67-43-29-21-39(22-30-43)53-51(37-13-5-3-6-14-37)55(59-71(63,64)45-33-25-41(57)26-34-45)61(53)47-17-9-11-19-49(47)69-70-50-20-12-10-18-48(50)62-54(40-23-31-44(68-2)32-24-40)52(38-15-7-4-8-16-38)56(62)60-72(65,66)46-35-27-42(58)28-36-46/h3-36,51-54H,1-2H3/b59-55+,60-56+.
What are the key properties of (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?
(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 has a molecular weight of 1157.07 g/mol, XLogP of 14.29, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 73054051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).