N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide

C28H29N5O5S3 — CID 99940708

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
SMILESCCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C28H29N5O5S3/c1-5-33(41(37,38)26-16-12-24(39-4)13-17-26)23-10-6-21(7-11-23)27(34)31-22-8-14-25(15-9-22)40(35,36)32-28-29-19(2)18-20(3)30-28/h6-18H,5H2,1-4H3,(H,31,34)(H,29,30,32)
InChIKeyVQWFKNDDQHJCST-UHFFFAOYSA-N
MW611.77 g/mol
LogP5.08
Rot. Bonds10

About N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide (PubChem CID 99940708) has the molecular formula C28H29N5O5S3 and a molecular weight of 611.77 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
PubChem CID99940708
Molecular FormulaC28H29N5O5S3
Molecular Weight611.77 g/mol
Exact Mass611.13
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
SMILESCCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C28H29N5O5S3/c1-5-33(41(37,38)26-16-12-24(39-4)13-17-26)23-10-6-21(7-11-23)27(34)31-22-8-14-25(15-9-22)40(35,36)32-28-29-19(2)18-20(3)30-28/h6-18H,5H2,1-4H3,(H,31,34)(H,29,30,32)
InChIKeyVQWFKNDDQHJCST-UHFFFAOYSA-N
XLogP5.08
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.77
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 18590094
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
CID 28591606
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 46771889
4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 18590086
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-propan-2-yloxyphenyl)benzamide
CID 28591644
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
N-(2,6-diethylphenyl)-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591623
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylsulfanylbenzamide
CID 78791501
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 43915430
4-(ethylsulfamoyl)-N-(4-methylsulfanylphenyl)benzamide
CID 9179911
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(1S)-1-(4-methylphenyl)propyl]benzamide
CID 28631973
4-(dibutylsulfamoyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 18560761

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide (CID 99940708) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide is CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
The InChIKey is VQWFKNDDQHJCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O5S3/c1-5-33(41(37,38)26-16-12-24(39-4)13-17-26)23-10-6-21(7-11-23)27(34)31-22-8-14-25(15-9-22)40(35,36)32-28-29-19(2)18-20(3)30-28/h6-18H,5H2,1-4H3,(H,31,34)(H,29,30,32).
What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide has a molecular weight of 611.77 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 99940708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).