N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide

C28H29N5O5S2 — CID 99940257

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1cccc(N(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C28H29N5O5S2/c1-19-6-5-7-25(16-19)33(39(4,35)36)18-22-8-10-23(11-9-22)27(34)31-24-12-14-26(15-13-24)40(37,38)32-28-29-20(2)17-21(3)30-28/h5-17H,18H2,1-4H3,(H,31,34)(H,29,30,32)
InChIKeyQTIMENTUMMHEQJ-UHFFFAOYSA-N
MW579.70 g/mol
LogP4.42
Rot. Bonds9

About N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 99940257) has the molecular formula C28H29N5O5S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
PubChem CID99940257
Molecular FormulaC28H29N5O5S2
Molecular Weight579.70 g/mol
Exact Mass579.16
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1cccc(N(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C28H29N5O5S2/c1-19-6-5-7-25(16-19)33(39(4,35)36)18-22-8-10-23(11-9-22)27(34)31-24-12-14-26(15-13-24)40(37,38)32-28-29-20(2)17-21(3)30-28/h5-17H,18H2,1-4H3,(H,31,34)(H,29,30,32)
InChIKeyQTIMENTUMMHEQJ-UHFFFAOYSA-N
XLogP4.42
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 46771889
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43880944
4-[(3-methyl-N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100503654
4-[benzyl(methylsulfonyl)amino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43880749
N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 43915430
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43881768
N-[4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]phenyl]-3-methylbenzamide
CID 56832954
ethyl 2-chloro-4-[[4-[(3-methyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 46778522
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 126182412
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 41493280

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide (CID 99940257) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide is Cc1cccc(N(Cc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is QTIMENTUMMHEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S2/c1-19-6-5-7-25(16-19)33(39(4,35)36)18-22-8-10-23(11-9-22)27(34)31-24-12-14-26(15-13-24)40(37,38)32-28-29-20(2)17-21(3)30-28/h5-17H,18H2,1-4H3,(H,31,34)(H,29,30,32).
What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 579.70 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 99940257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).