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

C28H29N5O5S2 — CID 46771889

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H29N5O5S2/c1-19-5-7-22(8-6-19)18-33(39(4,35)36)25-13-9-23(10-14-25)27(34)31-24-11-15-26(16-12-24)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)
InChIKeyYPSDRDLJDKINDS-UHFFFAOYSA-N
MW579.70 g/mol
LogP4.42
Rot. Bonds9

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

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 46771889) 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-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID46771889
Molecular FormulaC28H29N5O5S2
Molecular Weight579.70 g/mol
Exact Mass579.16
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C28H29N5O5S2/c1-19-5-7-22(8-6-19)18-33(39(4,35)36)25-13-9-23(10-14-25)27(34)31-24-11-15-26(16-12-24)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)
InChIKeyYPSDRDLJDKINDS-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-[(3-methyl-N-methylsulfonylanilino)methyl]benzamide
CID 99940257
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43881768
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]benzamide
CID 43880944
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
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 99940708
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 43915430
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-pyridin-3-ylbenzamide
CID 1298506
3-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 99954541
N-[4-(hydrazinecarbonyl)phenyl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 91671619
4-[(N-methylsulfonylanilino)methyl]-N-(4-phenylphenyl)benzamide
CID 1363161

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 46771889) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is YPSDRDLJDKINDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S2/c1-19-5-7-22(8-6-19)18-33(39(4,35)36)25-13-9-23(10-14-25)27(34)31-24-11-15-26(16-12-24)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-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]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-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 46771889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).