N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide

C27H32N2O6S — CID 100503035

IUPACN-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide
SMILESCOc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(OC(C)C)c3)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C27H32N2O6S/c1-20(2)35-26-10-5-7-23(17-26)29(36(4,31)32)19-21-11-13-22(14-12-21)27(30)28-15-16-34-25-9-6-8-24(18-25)33-3/h5-14,17-18,20H,15-16,19H2,1-4H3,(H,28,30)
InChIKeyIVGBZWPYEZFXSM-UHFFFAOYSA-N
MW512.63 g/mol
LogP4.26
Rot. Bonds12

About N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide

N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide (PubChem CID 100503035) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide
PubChem CID100503035
Molecular FormulaC27H32N2O6S
Molecular Weight512.63 g/mol
Exact Mass512.20
IUPAC NameN-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide
SMILESCOc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(OC(C)C)c3)S(C)(=O)=O)cc2)c1
InChIInChI=1S/C27H32N2O6S/c1-20(2)35-26-10-5-7-23(17-26)29(36(4,31)32)19-21-11-13-22(14-12-21)27(30)28-15-16-34-25-9-6-8-24(18-25)33-3/h5-14,17-18,20H,15-16,19H2,1-4H3,(H,28,30)
InChIKeyIVGBZWPYEZFXSM-UHFFFAOYSA-N
XLogP4.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(N-methylsulfonyl-4-propan-2-yloxyanilino)methyl]-N-(2-phenoxyethyl)benzamide
CID 100502166
4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 38017941
4-methoxy-N-[2-(3-methoxy-N-methylsulfonylanilino)ethyl]benzamide
CID 113070434
4-[(2,6-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 100506728
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53280554
N-[2-(4-ethylphenoxy)ethyl]-4-(N-methylsulfonyl-3-propan-2-yloxyanilino)butanamide
CID 100502728
N-[2-(3-methoxyphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133185268
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methoxyphenyl)benzamide
CID 53282493
N-[(4-methoxyphenyl)methyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1118173
4-[(3,4-dichloro-N-methylsulfonylanilino)methyl]-N-[2-(4-propylphenoxy)ethyl]benzamide
CID 100500616
N-[2-(3-methoxyphenoxy)ethyl]-3,4-dimethylbenzamide
CID 94051659
4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100528863

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide?
The IUPAC name of N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide (CID 100503035) is N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide.
What is the SMILES notation for N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide?
The canonical SMILES for N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide is COc1cccc(OCCNC(=O)c2ccc(CN(c3cccc(OC(C)C)c3)S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide?
The InChIKey is IVGBZWPYEZFXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-20(2)35-26-10-5-7-23(17-26)29(36(4,31)32)19-21-11-13-22(14-12-21)27(30)28-15-16-34-25-9-6-8-24(18-25)33-3/h5-14,17-18,20H,15-16,19H2,1-4H3,(H,28,30).
What are the key properties of N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide?
N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide has a molecular weight of 512.63 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenoxy)ethyl]-4-[(N-methylsulfonyl-3-propan-2-yloxyanilino)methyl]benzamide is sourced from PubChem (CID 100503035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).