3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide

C33H32N2O5S — CID 12041310

IUPAC3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(COc2cccc(C(=O)Nc3ccccc3S(=O)(=O)NC(=O)/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C33H32N2O5S/c1-33(2,3)27-19-16-25(17-20-27)23-40-28-13-9-12-26(22-28)32(37)34-29-14-7-8-15-30(29)41(38,39)35-31(36)21-18-24-10-5-4-6-11-24/h4-22H,23H2,1-3H3,(H,34,37)(H,35,36)/b21-18+
InChIKeyDOUCIGIQBWTIRX-DYTRJAOYSA-N
MW568.70 g/mol
LogP6.33
Rot. Bonds9

About 3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide

3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide (PubChem CID 12041310) has the molecular formula C33H32N2O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide
PubChem CID12041310
Molecular FormulaC33H32N2O5S
Molecular Weight568.70 g/mol
Exact Mass568.20
IUPAC Name3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide
SMILESCC(C)(C)c1ccc(COc2cccc(C(=O)Nc3ccccc3S(=O)(=O)NC(=O)/C=C/c3ccccc3)c2)cc1
InChIInChI=1S/C33H32N2O5S/c1-33(2,3)27-19-16-25(17-20-27)23-40-28-13-9-12-26(22-28)32(37)34-29-14-7-8-15-30(29)41(38,39)35-31(36)21-18-24-10-5-4-6-11-24/h4-22H,23H2,1-3H3,(H,34,37)(H,35,36)/b21-18+
InChIKeyDOUCIGIQBWTIRX-DYTRJAOYSA-N
XLogP6.33
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

actinium;[2-[[3-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]phenyl]sulfonylazanide
CID 59057416
N-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]sulfamoyl]phenyl]-3-phenylmethoxybenzamide
CID 59057406
N-(2-ethylphenyl)-3-phenylmethoxybenzamide
CID 801132
cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide
CID 162176461
2-[2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]phenyl]acetic acid
CID 66912833
N-[2-methyl-3-(propanoylamino)phenyl]-3-phenylmethoxybenzamide
CID 38300494
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylmethoxybenzamide
CID 2288753
N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-3-phenylmethoxybenzamide
CID 26522423
3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]phenyl]benzamide
CID 4958088
3-ethoxy-N-(2-phenylmethoxyphenyl)benzamide
CID 17093571
[3-[[2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928136
3-[(4-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 146154395

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide?
The IUPAC name of 3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide (CID 12041310) is 3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide?
The canonical SMILES for 3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide is CC(C)(C)c1ccc(COc2cccc(C(=O)Nc3ccccc3S(=O)(=O)NC(=O)/C=C/c3ccccc3)c2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide?
The InChIKey is DOUCIGIQBWTIRX-DYTRJAOYSA-N. The full InChI is InChI=1S/C33H32N2O5S/c1-33(2,3)27-19-16-25(17-20-27)23-40-28-13-9-12-26(22-28)32(37)34-29-14-7-8-15-30(29)41(38,39)35-31(36)21-18-24-10-5-4-6-11-24/h4-22H,23H2,1-3H3,(H,34,37)(H,35,36)/b21-18+.
What are the key properties of 3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide?
3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide has a molecular weight of 568.70 g/mol, XLogP of 6.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methoxy]-N-[2-[[(E)-3-phenylprop-2-enoyl]sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 12041310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).