N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide

C42H29Cl2F3N8O6S4 — CID 91451617

About N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide

N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide (PubChem CID 91451617) has the molecular formula C42H29Cl2F3N8O6S4 and a molecular weight of 997.91 g/mol. Its IUPAC name is N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide.

Molecular Properties

• Compound Name: N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide
• PubChem CID: 91451617
• Molecular Formula: C42H29Cl2F3N8O6S4
• Molecular Weight: 997.91 g/mol
• Exact Mass: 996.04
• IUPAC Name: N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(=O)CCC(=O)Nc5nc6ccc(-c7cnc(Cl)c(NS(=O)(=O)c8ccc(C(F)(F)F)cc8)c7)cc6s5)sc4c3)cnc2Cl)cc1
• InChI: InChI=1S/C42H29Cl2F3N8O6S4/c1-22-2-8-28(9-3-22)64(58,59)54-32-16-25(20-48-38(32)43)23-4-12-30-34(18-23)62-40(50-30)52-36(56)14-15-37(57)53-41-51-31-13-5-24(19-35(31)63-41)26-17-33(39(44)49-21-26)55-65(60,61)29-10-6-27(7-11-29)42(45,46)47/h2-13,16-21,54-55H,14-15H2,1H3,(H,50,52,56)(H,51,53,57)
• InChIKey: CAXGFWKIOYPTHJ-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 202.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.91
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide?

The IUPAC name of N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide (CID 91451617) is N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide.

What is the SMILES notation for N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide?

The canonical SMILES for N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide is Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(=O)CCC(=O)Nc5nc6ccc(-c7cnc(Cl)c(NS(=O)(=O)c8ccc(C(F)(F)F)cc8)c7)cc6s5)sc4c3)cnc2Cl)cc1.

What is the InChIKey of N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide?

The InChIKey is CAXGFWKIOYPTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29Cl2F3N8O6S4/c1-22-2-8-28(9-3-22)64(58,59)54-32-16-25(20-48-38(32)43)23-4-12-30-34(18-23)62-40(50-30)52-36(56)14-15-37(57)53-41-51-31-13-5-24(19-35(31)63-41)26-17-33(39(44)49-21-26)55-65(60,61)29-10-6-27(7-11-29)42(45,46)47/h2-13,16-21,54-55H,14-15H2,1H3,(H,50,52,56)(H,51,53,57).

What are the key properties of N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide?

N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide has a molecular weight of 997.91 g/mol, XLogP of 10.62, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[6-chloro-5-[(4-methylphenyl)sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]-N'-[6-[6-chloro-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]butanediamide is sourced from PubChem (CID 91451617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).