2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

C21H22N4O4S2 — CID 25239822

IUPAC2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
SMILESCOCCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
InChIInChI=1S/C21H22N4O4S2/c1-15-11-12-22-21(23-15)25-31(27,28)17-9-7-16(8-10-17)24-20(26)18-5-3-4-6-19(18)30-14-13-29-2/h3-12H,13-14H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeySFWJTOJUAHKFRC-UHFFFAOYSA-N
MW458.57 g/mol
LogP3.58
Rot. Bonds9

About 2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide

2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (PubChem CID 25239822) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
PubChem CID25239822
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
SMILESCOCCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1
InChIInChI=1S/C21H22N4O4S2/c1-15-11-12-22-21(23-15)25-31(27,28)17-9-7-16(8-10-17)24-20(26)18-5-3-4-6-19(18)30-14-13-29-2/h3-12H,13-14H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeySFWJTOJUAHKFRC-UHFFFAOYSA-N
XLogP3.58
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.58
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

2-(2-methoxyethylsulfanyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2218483
4-(benzenesulfonamido)-2-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 99943631
2-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 92675622
1-N,2-N-bis[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]benzene-1,2-dicarboxamide
CID 4549702
2-(2-methoxyethylsulfanyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 3158240
4-chloro-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]thiophene-3-carboxamide
CID 154848341
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenoxypropanamide
CID 3145073
4-tert-butyl-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 1150961
4-iodo-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 38011101
3-methoxy-1-methyl-N-[4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]carbamoyl]phenyl]pyrazole-4-carboxamide
CID 121079900
(2R)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenylbutanamide
CID 1273275
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-pyridin-2-ylsulfanylpropanamide
CID 25036549

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide (CID 25239822) is 2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is COCCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1.
What is the InChIKey of 2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
The InChIKey is SFWJTOJUAHKFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-15-11-12-22-21(23-15)25-31(27,28)17-9-7-16(8-10-17)24-20(26)18-5-3-4-6-19(18)30-14-13-29-2/h3-12H,13-14H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of 2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide?
2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide has a molecular weight of 458.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylsulfanyl)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 25239822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).