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

C25H31N5O5S2 — CID 18590094

IUPAC4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C25H31N5O5S2/c1-5-7-16-30(6-2)37(34,35)23-12-8-20(9-13-23)24(31)28-21-10-14-22(15-11-21)36(32,33)29-25-26-18(3)17-19(4)27-25/h8-15,17H,5-7,16H2,1-4H3,(H,28,31)(H,26,27,29)
InChIKeySRPGETYPIIFRLY-UHFFFAOYSA-N
MW545.69 g/mol
LogP3.96
Rot. Bonds11

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

4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 18590094) has the molecular formula C25H31N5O5S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
PubChem CID18590094
Molecular FormulaC25H31N5O5S2
Molecular Weight545.69 g/mol
Exact Mass545.18
IUPAC Name4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1
InChIInChI=1S/C25H31N5O5S2/c1-5-7-16-30(6-2)37(34,35)23-12-8-20(9-13-23)24(31)28-21-10-14-22(15-11-21)36(32,33)29-25-26-18(3)17-19(4)27-25/h8-15,17H,5-7,16H2,1-4H3,(H,28,31)(H,26,27,29)
InChIKeySRPGETYPIIFRLY-UHFFFAOYSA-N
XLogP3.96
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(dibutylsulfamoyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 18560761
4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 18590086
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-(diethylsulfamoyl)-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 2081481
N-[4-(dibutylsulfamoyl)phenyl]-4-methoxybenzamide
CID 4190675
4-(diethylsulfamoyl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 17308419
N-[4-[butyl(ethyl)sulfamoyl]phenyl]acetamide
CID 2164655
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]hexanamide
CID 4180072
4-[bis(2-methylpropyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 2147322
N-(4-acetamidophenyl)-4-(diethylsulfamoyl)benzamide
CID 7940158
4-[bis(prop-2-enyl)sulfamoyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 2147353

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (CID 18590094) is 4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1.
What is the InChIKey of 4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The InChIKey is SRPGETYPIIFRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S2/c1-5-7-16-30(6-2)37(34,35)23-12-8-20(9-13-23)24(31)28-21-10-14-22(15-11-21)36(32,33)29-25-26-18(3)17-19(4)27-25/h8-15,17H,5-7,16H2,1-4H3,(H,28,31)(H,26,27,29).
What are the key properties of 4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 545.69 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(ethyl)sulfamoyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 18590094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).