N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide

C33H37N3O5S — CID 18512158

IUPACN-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide
SMILESCC(=O)NCCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIInChI=1S/C33H37N3O5S/c1-25-32(35-42(3,38)39)14-8-15-33(25)36(23-27-10-5-4-6-11-27)24-28-16-18-29(19-17-28)41-31-13-7-12-30(22-31)40-21-9-20-34-26(2)37/h4-8,10-19,22,35H,9,20-21,23-24H2,1-3H3,(H,34,37)
InChIKeyCTJZKSJXOOBSBR-UHFFFAOYSA-N
MW587.74 g/mol
LogP6.27
Rot. Bonds14

About N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide

N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide (PubChem CID 18512158) has the molecular formula C33H37N3O5S and a molecular weight of 587.74 g/mol. Its IUPAC name is N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide
PubChem CID18512158
Molecular FormulaC33H37N3O5S
Molecular Weight587.74 g/mol
Exact Mass587.25
IUPAC NameN-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide
SMILESCC(=O)NCCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIInChI=1S/C33H37N3O5S/c1-25-32(35-42(3,38)39)14-8-15-33(25)36(23-27-10-5-4-6-11-27)24-28-16-18-29(19-17-28)41-31-13-7-12-30(22-31)40-21-9-20-34-26(2)37/h4-8,10-19,22,35H,9,20-21,23-24H2,1-3H3,(H,34,37)
InChIKeyCTJZKSJXOOBSBR-UHFFFAOYSA-N
XLogP6.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide?
The IUPAC name of N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide (CID 18512158) is N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide.
What is the SMILES notation for N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide?
The canonical SMILES for N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide is CC(=O)NCCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1.
What is the InChIKey of N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide?
The InChIKey is CTJZKSJXOOBSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5S/c1-25-32(35-42(3,38)39)14-8-15-33(25)36(23-27-10-5-4-6-11-27)24-28-16-18-29(19-17-28)41-31-13-7-12-30(22-31)40-21-9-20-34-26(2)37/h4-8,10-19,22,35H,9,20-21,23-24H2,1-3H3,(H,34,37).
What are the key properties of N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide?
N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide has a molecular weight of 587.74 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]propyl]acetamide is sourced from PubChem (CID 18512158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).