2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide

C34H47N3O6S — CID 513420

IUPAC2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide
SMILESCOc1cccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1OC
InChIInChI=1S/C34H47N3O6S/c1-26(2)22-37(44(40,41)31-19-17-27(3)18-20-31)30(25-38)15-9-10-21-35-33(39)24-36(29-13-7-6-8-14-29)23-28-12-11-16-32(42-4)34(28)43-5/h6-8,11-14,16-20,26,30,38H,9-10,15,21-25H2,1-5H3,(H,35,39)/t30-/m0/s1
InChIKeyQYFVKQGRXSWYHA-PMERELPUSA-N
MW625.83 g/mol
LogP5.01
Rot. Bonds18

About 2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide

2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide (PubChem CID 513420) has the molecular formula C34H47N3O6S and a molecular weight of 625.83 g/mol. Its IUPAC name is 2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide.

Molecular Properties

Compound Name2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide
PubChem CID513420
Molecular FormulaC34H47N3O6S
Molecular Weight625.83 g/mol
Exact Mass625.32
IUPAC Name2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide
SMILESCOc1cccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1OC
InChIInChI=1S/C34H47N3O6S/c1-26(2)22-37(44(40,41)31-19-17-27(3)18-20-31)30(25-38)15-9-10-21-35-33(39)24-36(29-13-7-6-8-14-29)23-28-12-11-16-32(42-4)34(28)43-5/h6-8,11-14,16-20,26,30,38H,9-10,15,21-25H2,1-5H3,(H,35,39)/t30-/m0/s1
InChIKeyQYFVKQGRXSWYHA-PMERELPUSA-N
XLogP5.01
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.83
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide?
The IUPAC name of 2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide (CID 513420) is 2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide.
What is the SMILES notation for 2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide?
The canonical SMILES for 2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide is COc1cccc(CN(CC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)c1OC.
What is the InChIKey of 2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide?
The InChIKey is QYFVKQGRXSWYHA-PMERELPUSA-N. The full InChI is InChI=1S/C34H47N3O6S/c1-26(2)22-37(44(40,41)31-19-17-27(3)18-20-31)30(25-38)15-9-10-21-35-33(39)24-36(29-13-7-6-8-14-29)23-28-12-11-16-32(42-4)34(28)43-5/h6-8,11-14,16-20,26,30,38H,9-10,15,21-25H2,1-5H3,(H,35,39)/t30-/m0/s1.
What are the key properties of 2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide?
2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide has a molecular weight of 625.83 g/mol, XLogP of 5.01, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2,3-dimethoxyphenyl)methyl]anilino]-N-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]acetamide is sourced from PubChem (CID 513420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).