4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide

C33H30Cl3N3O7S3 — CID 66616677

About 4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide

4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide (PubChem CID 66616677) has the molecular formula C33H30Cl3N3O7S3 and a molecular weight of 783.18 g/mol. Its IUPAC name is 4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide.

Molecular Properties

• Compound Name: 4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide
• PubChem CID: 66616677
• Molecular Formula: C33H30Cl3N3O7S3
• Molecular Weight: 783.18 g/mol
• Exact Mass: 781.03
• IUPAC Name: 4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide
• SMILES: NS(=O)(=O)C1=C(Cl)C=CC(Cc2cccc(CN(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)(S(N)(=O)=O)C1
• InChI: InChI=1S/C33H30Cl3N3O7S3/c34-27-16-29(36)32(40)30(17-27)48(43,44)39(20-22-9-11-26(12-10-22)25-7-2-1-3-8-25)21-24-6-4-5-23(15-24)18-33(49(38,45)46)14-13-28(35)31(19-33)47(37,41)42/h1-17,40H,18-21H2,(H2,37,41,42)(H2,38,45,46)
• InChIKey: ZMHLCTWHEKZWOC-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 177.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.18
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide?

The IUPAC name of 4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide (CID 66616677) is 4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide.

What is the SMILES notation for 4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide?

The canonical SMILES for 4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide is NS(=O)(=O)C1=C(Cl)C=CC(Cc2cccc(CN(Cc3ccc(-c4ccccc4)cc3)S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2)(S(N)(=O)=O)C1.

What is the InChIKey of 4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide?

The InChIKey is ZMHLCTWHEKZWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl3N3O7S3/c34-27-16-29(36)32(40)30(17-27)48(43,44)39(20-22-9-11-26(12-10-22)25-7-2-1-3-8-25)21-24-6-4-5-23(15-24)18-33(49(38,45)46)14-13-28(35)31(19-33)47(37,41)42/h1-17,40H,18-21H2,(H2,37,41,42)(H2,38,45,46).

What are the key properties of 4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide?

4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide has a molecular weight of 783.18 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-[[3-[[(3,5-dichloro-2-hydroxyphenyl)sulfonyl-[(4-phenylphenyl)methyl]amino]methyl]phenyl]methyl]cyclohexa-3,5-diene-1,3-disulfonamide is sourced from PubChem (CID 66616677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).