4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

C30H29N7O3S — CID 142426859

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(CCS(N)(=O)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIInChI=1S/C30H29N7O3S/c1-20-8-9-24(16-28(20)36-30-32-12-10-27(35-30)23-6-4-3-5-7-23)29(38)34-25-14-22(11-13-41(31,39)40)15-26(17-25)37-18-21(2)33-19-37/h3-10,12,14-19H,11,13H2,1-2H3,(H,34,38)(H2,31,39,40)(H,32,35,36)
InChIKeyYITOZDQLAMEHRT-UHFFFAOYSA-N
MW567.68 g/mol
LogP4.77
Rot. Bonds9

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 142426859) has the molecular formula C30H29N7O3S and a molecular weight of 567.68 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
PubChem CID142426859
Molecular FormulaC30H29N7O3S
Molecular Weight567.68 g/mol
Exact Mass567.21
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(CCS(N)(=O)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1
InChIInChI=1S/C30H29N7O3S/c1-20-8-9-24(16-28(20)36-30-32-12-10-27(35-30)23-6-4-3-5-7-23)29(38)34-25-14-22(11-13-41(31,39)40)15-26(17-25)37-18-21(2)33-19-37/h3-10,12,14-19H,11,13H2,1-2H3,(H,34,38)(H2,31,39,40)(H,32,35,36)
InChIKeyYITOZDQLAMEHRT-UHFFFAOYSA-N
XLogP4.77
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (CID 142426859) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(CCS(N)(=O)=O)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is YITOZDQLAMEHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3S/c1-20-8-9-24(16-28(20)36-30-32-12-10-27(35-30)23-6-4-3-5-7-23)29(38)34-25-14-22(11-13-41(31,39)40)15-26(17-25)37-18-21(2)33-19-37/h3-10,12,14-19H,11,13H2,1-2H3,(H,34,38)(H2,31,39,40)(H,32,35,36).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 567.68 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(2-sulfamoylethyl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 142426859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).