4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

C28H34N2O5S — CID 1179288

IUPAC4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1OC
InChIInChI=1S/C28H34N2O5S/c1-28(2,3)23-11-13-24(14-12-23)36(32,33)30-19-21-6-9-22(10-7-21)27(31)29-17-16-20-8-15-25(34-4)26(18-20)35-5/h6-15,18,30H,16-17,19H2,1-5H3,(H,29,31)
InChIKeyNRODGSGRIOFIRF-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.45
Rot. Bonds10

About 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide

4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (PubChem CID 1179288) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
PubChem CID1179288
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC Name4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1OC
InChIInChI=1S/C28H34N2O5S/c1-28(2,3)23-11-13-24(14-12-23)36(32,33)30-19-21-6-9-22(10-7-21)27(31)29-17-16-20-8-15-25(34-4)26(18-20)35-5/h6-15,18,30H,16-17,19H2,1-5H3,(H,29,31)
InChIKeyNRODGSGRIOFIRF-UHFFFAOYSA-N
XLogP4.45
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(ethylsulfamoyl)-4-methoxybenzamide
CID 45373626
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-methoxybenzamide
CID 17439202
4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 27548773
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
CID 109048227
N-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]ethyl]-4-methoxybenzamide
CID 7618251
N-[2-[(4-tert-butylphenyl)sulfonylamino]ethyl]-3,5-dimethoxybenzamide
CID 108571354
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 55854236
4-(benzenesulfonamido)-3-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 28578090
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
4-[(4-methoxyphenyl)methylsulfamoyl]-N-(3-methylbutyl)benzamide
CID 109060824

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide (CID 1179288) is 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is COc1ccc(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1OC.
What is the InChIKey of 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
The InChIKey is NRODGSGRIOFIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-28(2,3)23-11-13-24(14-12-23)36(32,33)30-19-21-6-9-22(10-7-21)27(31)29-17-16-20-8-15-25(34-4)26(18-20)35-5/h6-15,18,30H,16-17,19H2,1-5H3,(H,29,31).
What are the key properties of 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide?
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide has a molecular weight of 510.66 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 1179288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).