3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide

C32H36N4O4S — CID 163247128

IUPAC3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(S(=O)(=O)Nc2nc(OCc3ccc(C(C)(C)C)cc3)cc(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C32H36N4O4S/c1-7-33-30(37)24-12-9-13-26(18-24)41(38,39)36-31-34-27(29-21(2)10-8-11-22(29)3)19-28(35-31)40-20-23-14-16-25(17-15-23)32(4,5)6/h8-19H,7,20H2,1-6H3,(H,33,37)(H,34,35,36)
InChIKeyAAXRBFQWANVDAV-UHFFFAOYSA-N
MW572.73 g/mol
LogP6.19
Rot. Bonds9

About 3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide

3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide (PubChem CID 163247128) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is 3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide
PubChem CID163247128
Molecular FormulaC32H36N4O4S
Molecular Weight572.73 g/mol
Exact Mass572.25
IUPAC Name3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(S(=O)(=O)Nc2nc(OCc3ccc(C(C)(C)C)cc3)cc(-c3c(C)cccc3C)n2)c1
InChIInChI=1S/C32H36N4O4S/c1-7-33-30(37)24-12-9-13-26(18-24)41(38,39)36-31-34-27(29-21(2)10-8-11-22(29)3)19-28(35-31)40-20-23-14-16-25(17-15-23)32(4,5)6/h8-19H,7,20H2,1-6H3,(H,33,37)(H,34,35,36)
InChIKeyAAXRBFQWANVDAV-UHFFFAOYSA-N
XLogP6.19
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.73
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163246942
3-[[4-[2-(4-tert-butylphenyl)-2-(methylamino)ethoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244845
3-[[4-[(2R)-2-amino-3-ethylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 169233172
3-[[4-[(2R)-2-amino-4-fluoro-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244330
3-[[4-[[6-tert-butyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163245993
3-[[4-[(7-tert-butyl-3-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169005858
3-[[4-[(2R)-2-amino-3-cyclopropylpropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163243722
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-iodophenyl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093430
3-[[4-[(2R)-2-[(4-bromophenyl)methylamino]-4-methylpentoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244685
3-[[4-[(2R)-2-amino-3-cyclopropyloxypropoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093371
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-4,4-dimethyl-2-(pyrimidin-2-ylmethylamino)pentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid
CID 163244052
3-[[4-(2,6-dimethylphenyl)-6-[(2R)-2-[(4-ethylpyrimidin-2-yl)methylamino]-4,4-dimethylpentoxy]pyrimidin-2-yl]sulfamoyl]benzoic acid;hydrochloride
CID 169093328

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide?
The IUPAC name of 3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide (CID 163247128) is 3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide is CCNC(=O)c1cccc(S(=O)(=O)Nc2nc(OCc3ccc(C(C)(C)C)cc3)cc(-c3c(C)cccc3C)n2)c1.
What is the InChIKey of 3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide?
The InChIKey is AAXRBFQWANVDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-7-33-30(37)24-12-9-13-26(18-24)41(38,39)36-31-34-27(29-21(2)10-8-11-22(29)3)19-28(35-31)40-20-23-14-16-25(17-15-23)32(4,5)6/h8-19H,7,20H2,1-6H3,(H,33,37)(H,34,35,36).
What are the key properties of 3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide?
3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide has a molecular weight of 572.73 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-tert-butylphenyl)methoxy]-6-(2,6-dimethylphenyl)pyrimidin-2-yl]sulfamoyl]-N-ethylbenzamide is sourced from PubChem (CID 163247128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).