4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide

C30H38ClN3O6S — CID 11578018

About 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide (PubChem CID 11578018) has the molecular formula C30H38ClN3O6S and a molecular weight of 604.17 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide
• PubChem CID: 11578018
• Molecular Formula: C30H38ClN3O6S
• Molecular Weight: 604.17 g/mol
• Exact Mass: 603.22
• IUPAC Name: 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide
• SMILES: CC(C)COc1cc(-c2ccc(NCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)NS(=O)(=O)CCCO
• InChI: InChI=1S/C30H38ClN3O6S/c1-21(2)20-40-29-18-23(9-12-27(29)30(37)34-41(38,39)16-4-15-35)22-7-10-26(11-8-22)33-14-13-32-19-28(36)24-5-3-6-25(31)17-24/h3,5-12,17-18,21,28,32-33,35-36H,4,13-16,19-20H2,1-2H3,(H,34,37)/t28-/m0/s1
• InChIKey: XUIUSKPBPGHDPU-NDEPHWFRSA-N
• XLogP: 4.22
• TPSA: 136.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.17
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide?

The IUPAC name of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide (CID 11578018) is 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide.

What is the SMILES notation for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide?

The canonical SMILES for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide is CC(C)COc1cc(-c2ccc(NCCNC[C@H](O)c3cccc(Cl)c3)cc2)ccc1C(=O)NS(=O)(=O)CCCO.

What is the InChIKey of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide?

The InChIKey is XUIUSKPBPGHDPU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H38ClN3O6S/c1-21(2)20-40-29-18-23(9-12-27(29)30(37)34-41(38,39)16-4-15-35)22-7-10-26(11-8-22)33-14-13-32-19-28(36)24-5-3-6-25(31)17-24/h3,5-12,17-18,21,28,32-33,35-36H,4,13-16,19-20H2,1-2H3,(H,34,37)/t28-/m0/s1.

What are the key properties of 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide?

4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide has a molecular weight of 604.17 g/mol, XLogP of 4.22, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-N-(3-hydroxypropylsulfonyl)-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 11578018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).