N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide

C31H39N5O3S — CID 91457799

About N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide

N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide (PubChem CID 91457799) has the molecular formula C31H39N5O3S and a molecular weight of 561.75 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide
• PubChem CID: 91457799
• Molecular Formula: C31H39N5O3S
• Molecular Weight: 561.75 g/mol
• Exact Mass: 561.28
• IUPAC Name: N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide
• SMILES: CCCCS(=O)(=O)Nc1ccc(OCCN2CCN(c3cccc4[nH]c(-c5cccc(CC)c5)nc34)CC2)cc1
• InChI: InChI=1S/C31H39N5O3S/c1-3-5-22-40(37,38)34-26-12-14-27(15-13-26)39-21-20-35-16-18-36(19-17-35)29-11-7-10-28-30(29)33-31(32-28)25-9-6-8-24(4-2)23-25/h6-15,23,34H,3-5,16-22H2,1-2H3,(H,32,33)
• InChIKey: BFDZIXMFVMNEEC-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.75
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide?

The IUPAC name of N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide (CID 91457799) is N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide.

What is the SMILES notation for N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide?

The canonical SMILES for N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide is CCCCS(=O)(=O)Nc1ccc(OCCN2CCN(c3cccc4[nH]c(-c5cccc(CC)c5)nc34)CC2)cc1.

What is the InChIKey of N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide?

The InChIKey is BFDZIXMFVMNEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3S/c1-3-5-22-40(37,38)34-26-12-14-27(15-13-26)39-21-20-35-16-18-36(19-17-35)29-11-7-10-28-30(29)33-31(32-28)25-9-6-8-24(4-2)23-25/h6-15,23,34H,3-5,16-22H2,1-2H3,(H,32,33).

What are the key properties of N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide?

N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide has a molecular weight of 561.75 g/mol, XLogP of 5.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-[2-(3-ethylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]ethoxy]phenyl]butane-1-sulfonamide is sourced from PubChem (CID 91457799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).