N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide

C35H39NO5S — CID 110161937

IUPACN-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide
SMILESCCCOc1cc(OC)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(CCc2ccccc2)c1
InChIInChI=1S/C35H39NO5S/c1-6-22-41-33-24-29(40-5)17-21-31(33)26-14-20-32(27(23-26)13-12-25-10-8-7-9-11-25)34(37)36-42(38,39)30-18-15-28(16-19-30)35(2,3)4/h7-11,14-21,23-24H,6,12-13,22H2,1-5H3,(H,36,37)
InChIKeyOYAFLBUHXRMSES-UHFFFAOYSA-N
MW585.77 g/mol
LogP7.35
Rot. Bonds11

About N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide

N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide (PubChem CID 110161937) has the molecular formula C35H39NO5S and a molecular weight of 585.77 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide
PubChem CID110161937
Molecular FormulaC35H39NO5S
Molecular Weight585.77 g/mol
Exact Mass585.25
IUPAC NameN-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide
SMILESCCCOc1cc(OC)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(CCc2ccccc2)c1
InChIInChI=1S/C35H39NO5S/c1-6-22-41-33-24-29(40-5)17-21-31(33)26-14-20-32(27(23-26)13-12-25-10-8-7-9-11-25)34(37)36-42(38,39)30-18-15-28(16-19-30)35(2,3)4/h7-11,14-21,23-24H,6,12-13,22H2,1-5H3,(H,36,37)
InChIKeyOYAFLBUHXRMSES-UHFFFAOYSA-N
XLogP7.35
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide?
The IUPAC name of N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide (CID 110161937) is N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide.
What is the SMILES notation for N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide?
The canonical SMILES for N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide is CCCOc1cc(OC)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(CCc2ccccc2)c1.
What is the InChIKey of N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide?
The InChIKey is OYAFLBUHXRMSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39NO5S/c1-6-22-41-33-24-29(40-5)17-21-31(33)26-14-20-32(27(23-26)13-12-25-10-8-7-9-11-25)34(37)36-42(38,39)30-18-15-28(16-19-30)35(2,3)4/h7-11,14-21,23-24H,6,12-13,22H2,1-5H3,(H,36,37).
What are the key properties of N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide?
N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide has a molecular weight of 585.77 g/mol, XLogP of 7.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide is sourced from PubChem (CID 110161937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).