N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide

C23H30N2O5S — CID 55713686

IUPACN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(OCCC(C)C)c(OC)c2)cc1
InChIInChI=1S/C23H30N2O5S/c1-5-13-25-31(27,28)20-9-7-19(8-10-20)23(26)24-16-18-6-11-21(22(15-18)29-4)30-14-12-17(2)3/h5-11,15,17,25H,1,12-14,16H2,2-4H3,(H,24,26)
InChIKeyYFQYXKMJRUSFSO-UHFFFAOYSA-N
MW446.57 g/mol
LogP3.51
Rot. Bonds12

About N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide

N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide (PubChem CID 55713686) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide
PubChem CID55713686
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC NameN-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide
SMILESC=CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(OCCC(C)C)c(OC)c2)cc1
InChIInChI=1S/C23H30N2O5S/c1-5-13-25-31(27,28)20-9-7-19(8-10-20)23(26)24-16-18-6-11-21(22(15-18)29-4)30-14-12-17(2)3/h5-11,15,17,25H,1,12-14,16H2,2-4H3,(H,24,26)
InChIKeyYFQYXKMJRUSFSO-UHFFFAOYSA-N
XLogP3.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 2557674
4-(difluoromethoxy)-3-methoxy-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]benzamide
CID 55713768
N-[(4-fluorophenyl)methyl]-3-methoxy-4-(3-methylbutoxy)benzamide
CID 112791004
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 27259975
N-[(3-fluoro-4-methylphenyl)methyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 25317177
N-[(4-acetamidophenyl)methyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 18229481
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-phenylacetamide
CID 54776536
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-3-propoxybenzamide
CID 54776757
4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776796
4-(prop-2-enylsulfamoyl)-N-(pyridin-4-ylmethyl)benzamide
CID 45029526
3-bromo-4-(3-methylbutoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 54783616
N-(2-hydroxypropyl)-4-(prop-2-enylsulfamoyl)benzamide
CID 78856246

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide?
The IUPAC name of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide (CID 55713686) is N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide.
What is the SMILES notation for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide?
The canonical SMILES for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide is C=CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(OCCC(C)C)c(OC)c2)cc1.
What is the InChIKey of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide?
The InChIKey is YFQYXKMJRUSFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-5-13-25-31(27,28)20-9-7-19(8-10-20)23(26)24-16-18-6-11-21(22(15-18)29-4)30-14-12-17(2)3/h5-11,15,17,25H,1,12-14,16H2,2-4H3,(H,24,26).
What are the key properties of N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide?
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide has a molecular weight of 446.57 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]-4-(prop-2-enylsulfamoyl)benzamide is sourced from PubChem (CID 55713686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).