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

C32H35N3O5S — CID 18511910

IUPACN-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide
SMILESCC(=O)NCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIInChI=1S/C32H35N3O5S/c1-24-31(34-41(3,37)38)13-8-14-32(24)35(22-26-9-5-4-6-10-26)23-27-15-17-28(18-16-27)40-30-12-7-11-29(21-30)39-20-19-33-25(2)36/h4-18,21,34H,19-20,22-23H2,1-3H3,(H,33,36)
InChIKeyIJRYTGWMGFVFEB-UHFFFAOYSA-N
MW573.72 g/mol
LogP5.88
Rot. Bonds13

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

N-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide (PubChem CID 18511910) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is N-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide
PubChem CID18511910
Molecular FormulaC32H35N3O5S
Molecular Weight573.72 g/mol
Exact Mass573.23
IUPAC NameN-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide
SMILESCC(=O)NCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIInChI=1S/C32H35N3O5S/c1-24-31(34-41(3,37)38)13-8-14-32(24)35(22-26-9-5-4-6-10-26)23-27-15-17-28(18-16-27)40-30-12-7-11-29(21-30)39-20-19-33-25(2)36/h4-18,21,34H,19-20,22-23H2,1-3H3,(H,33,36)
InChIKeyIJRYTGWMGFVFEB-UHFFFAOYSA-N
XLogP5.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 55.88
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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Related Compounds

CID 10210815
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CID 10372181
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CID 10189211
CID 10189211
CID 10233467
CID 10233467
CID 18512030
CID 18512030
CID 18512103
CID 18512103
CID 18512130
CID 18512130
CID 18512158
CID 18512158
CID 18512162
CID 18512162
CID 18512168
CID 18512168
CID 18512192
CID 18512192
CID 18512329
CID 18512329

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide?
The IUPAC name of N-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide (CID 18511910) is N-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide is CC(=O)NCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1.
What is the InChIKey of N-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide?
The InChIKey is IJRYTGWMGFVFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-24-31(34-41(3,37)38)13-8-14-32(24)35(22-26-9-5-4-6-10-26)23-27-15-17-28(18-16-27)40-30-12-7-11-29(21-30)39-20-19-33-25(2)36/h4-18,21,34H,19-20,22-23H2,1-3H3,(H,33,36).
What are the key properties of N-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide?
N-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide has a molecular weight of 573.72 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]phenoxy]phenoxy]ethyl]acetamide is sourced from PubChem (CID 18511910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).