N-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide

C33H35NO4S — CID 110165969

IUPACN-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide
SMILESCCOc1ccccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(CCc2ccccc2)c1
InChIInChI=1S/C33H35NO4S/c1-5-38-31-14-10-9-13-29(31)25-17-22-30(26(23-25)16-15-24-11-7-6-8-12-24)32(35)34-39(36,37)28-20-18-27(19-21-28)33(2,3)4/h6-14,17-23H,5,15-16H2,1-4H3,(H,34,35)
InChIKeyZOPHNIGZEMAQPQ-UHFFFAOYSA-N
MW541.71 g/mol
LogP6.95
Rot. Bonds9

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

N-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide (PubChem CID 110165969) has the molecular formula C33H35NO4S and a molecular weight of 541.71 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide
PubChem CID110165969
Molecular FormulaC33H35NO4S
Molecular Weight541.71 g/mol
Exact Mass541.23
IUPAC NameN-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide
SMILESCCOc1ccccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(CCc2ccccc2)c1
InChIInChI=1S/C33H35NO4S/c1-5-38-31-14-10-9-13-29(31)25-17-22-30(26(23-25)16-15-24-11-7-6-8-12-24)32(35)34-39(36,37)28-20-18-27(19-21-28)33(2,3)4/h6-14,17-23H,5,15-16H2,1-4H3,(H,34,35)
InChIKeyZOPHNIGZEMAQPQ-UHFFFAOYSA-N
XLogP6.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide
CID 110166007
N-(4-tert-butylphenyl)sulfonyl-4-(4-methoxy-2-propoxyphenyl)-2-(2-phenylethyl)benzamide
CID 110161937
N-(3-chloro-2-methylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-methylpropyl)benzamide
CID 110077573
2-ethyl-N-(2-nitrophenyl)sulfonyl-4-(2-propoxyphenyl)benzamide
CID 175659166
N-(4-bromophenyl)sulfonyl-4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)benzamide
CID 110161945
1-(4-tert-butylphenyl)sulfonyl-3-(2-phenylethyl)urea
CID 141051809
4-(2-ethoxy-5-methylphenyl)-2-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 110077583
2-ethyl-4-(2-phenylmethoxyphenyl)benzoic acid
CID 155988744
2-benzyl-N-(4-methylphenyl)sulfonylbenzamide
CID 132940994
N-(benzenesulfonyl)-3-(2-ethoxyphenyl)propanamide
CID 87011276
N-[4-(2-bromoethyl)phenyl]sulfonyl-4-tert-butylbenzamide
CID 18977847
4-tert-butyl-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 3595428

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide?
The IUPAC name of N-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide (CID 110165969) is N-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide.
What is the SMILES notation for N-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide?
The canonical SMILES for N-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide is CCOc1ccccc1-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-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide?
The InChIKey is ZOPHNIGZEMAQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO4S/c1-5-38-31-14-10-9-13-29(31)25-17-22-30(26(23-25)16-15-24-11-7-6-8-12-24)32(35)34-39(36,37)28-20-18-27(19-21-28)33(2,3)4/h6-14,17-23H,5,15-16H2,1-4H3,(H,34,35).
What are the key properties of N-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide?
N-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide has a molecular weight of 541.71 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)sulfonyl-4-(2-ethoxyphenyl)-2-(2-phenylethyl)benzamide is sourced from PubChem (CID 110165969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).