N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride

C49H58Cl2N8O8S4 — CID 173224062

About N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride

N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride (PubChem CID 173224062) has the molecular formula C49H58Cl2N8O8S4 and a molecular weight of 1086.22 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride
• PubChem CID: 173224062
• Molecular Formula: C49H58Cl2N8O8S4
• Molecular Weight: 1086.22 g/mol
• Exact Mass: 1084.26
• IUPAC Name: N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCNCC3)cc2NS(=O)(=O)c2ccccc2)cc1.Cl.Cl.O=S(=O)(C=Cc1ccccc1)Nc1ccc(N2CCCNCC2)cc1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H28N4O4S2.C24H28N4O4S2.2ClH/c30-34(31,19-14-21-8-3-1-4-9-21)27-24-13-12-22(29-17-7-15-26-16-18-29)20-25(24)28-35(32,33)23-10-5-2-6-11-23;1-19-8-11-22(12-9-19)34(31,32)26-23-13-10-20(28-16-5-14-25-15-17-28)18-24(23)27-33(29,30)21-6-3-2-4-7-21;;/h1-6,8-14,19-20,26-28H,7,15-18H2;2-4,6-13,18,25-27H,5,14-17H2,1H3;2*1H
• InChIKey: KZFHMXXXWJXHRJ-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 215.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1086.22
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride?

The IUPAC name of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride (CID 173224062) is N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride.

What is the SMILES notation for N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride?

The canonical SMILES for N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCNCC3)cc2NS(=O)(=O)c2ccccc2)cc1.Cl.Cl.O=S(=O)(C=Cc1ccccc1)Nc1ccc(N2CCCNCC2)cc1NS(=O)(=O)c1ccccc1.

What is the InChIKey of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride?

The InChIKey is KZFHMXXXWJXHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2.C24H28N4O4S2.2ClH/c30-34(31,19-14-21-8-3-1-4-9-21)27-24-13-12-22(29-17-7-15-26-16-18-29)20-25(24)28-35(32,33)23-10-5-2-6-11-23;1-19-8-11-22(12-9-19)34(31,32)26-23-13-10-20(28-16-5-14-25-15-17-28)18-24(23)27-33(29,30)21-6-3-2-4-7-21;;/h1-6,8-14,19-20,26-28H,7,15-18H2;2-4,6-13,18,25-27H,5,14-17H2,1H3;2*1H.

What are the key properties of N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride?

N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride has a molecular weight of 1086.22 g/mol, XLogP of 7.94, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(benzenesulfonamido)-4-(1,4-diazepan-1-yl)phenyl]-4-methylbenzenesulfonamide;N-[5-(1,4-diazepan-1-yl)-2-(2-phenylethenylsulfonylamino)phenyl]benzenesulfonamide;dihydrochloride is sourced from PubChem (CID 173224062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).