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

C27H26N4O4S2 — CID 43885433

IUPACN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)cc2)n1
InChIInChI=1S/C27H26N4O4S2/c1-19-18-20(2)29-27(28-19)31-37(33,34)25-14-10-22(11-15-25)30-26(32)21-8-12-23(13-9-21)35-16-17-36-24-6-4-3-5-7-24/h3-15,18H,16-17H2,1-2H3,(H,30,32)(H,28,29,31)
InChIKeyVBLGLTFYWOPBAR-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.32
Rot. Bonds10

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

N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide (PubChem CID 43885433) has the molecular formula C27H26N4O4S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide
PubChem CID43885433
Molecular FormulaC27H26N4O4S2
Molecular Weight534.66 g/mol
Exact Mass534.14
IUPAC NameN-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)cc2)n1
InChIInChI=1S/C27H26N4O4S2/c1-19-18-20(2)29-27(28-19)31-37(33,34)25-14-10-22(11-15-25)30-26(32)21-8-12-23(13-9-21)35-16-17-36-24-6-4-3-5-7-24/h3-15,18H,16-17H2,1-2H3,(H,30,32)(H,28,29,31)
InChIKeyVBLGLTFYWOPBAR-UHFFFAOYSA-N
XLogP5.32
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-methylphenyl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 46771083
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(2-phenoxyethoxy)benzamide
CID 4954948
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953011
N-(4-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 38003479
N-(4-acetamidophenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28635830
N-phenyl-4-(2-phenylsulfanylethoxy)benzamide
CID 46762944
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(2-phenylethoxy)benzamide
CID 17134316
methyl 4-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]benzoate
CID 1187341
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-4-propoxybenzamide
CID 2443855
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 1116398
N-(3-methylphenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28571355
N-(3,4-dichlorophenyl)-4-(2-phenylsulfanylethoxy)benzamide
CID 28578298

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide?
The IUPAC name of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide (CID 43885433) is N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide.
What is the SMILES notation for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide?
The canonical SMILES for N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(OCCSc4ccccc4)cc3)cc2)n1.
What is the InChIKey of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide?
The InChIKey is VBLGLTFYWOPBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S2/c1-19-18-20(2)29-27(28-19)31-37(33,34)25-14-10-22(11-15-25)30-26(32)21-8-12-23(13-9-21)35-16-17-36-24-6-4-3-5-7-24/h3-15,18H,16-17H2,1-2H3,(H,30,32)(H,28,29,31).
What are the key properties of N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide?
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-(2-phenylsulfanylethoxy)benzamide has a molecular weight of 534.66 g/mol, XLogP of 5.32, 10 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-(2-phenylsulfanylethoxy)benzamide is sourced from PubChem (CID 43885433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).