3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

C20H20N4O3S2 — CID 30396729

IUPAC3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
SMILESO=C(CCSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C20H20N4O3S2/c25-19(11-14-28-15-16-5-2-1-3-6-16)23-17-7-9-18(10-8-17)29(26,27)24-20-21-12-4-13-22-20/h1-10,12-13H,11,14-15H2,(H,23,25)(H,21,22,24)
InChIKeyVKAPSYOWTRJINO-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.54
Rot. Bonds9

About 3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 30396729) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
PubChem CID30396729
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
SMILESO=C(CCSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C20H20N4O3S2/c25-19(11-14-28-15-16-5-2-1-3-6-16)23-17-7-9-18(10-8-17)29(26,27)24-20-21-12-4-13-22-20/h1-10,12-13H,11,14-15H2,(H,23,25)(H,21,22,24)
InChIKeyVKAPSYOWTRJINO-UHFFFAOYSA-N
XLogP3.54
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-2-ylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 25043950
4-oxo-4-phenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]butanamide
CID 12042500
2-benzylsulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 25039698
2-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 92675622
3,3-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 1164323
2-methoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 700857
3-(3,5-dimethylpyrazol-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19553877
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-pyridin-2-ylsulfanylpropanamide
CID 25036549
3-(4-propan-2-ylphenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19221516
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 92676154
2,2-diphenyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 4185684
N-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]benzamide
CID 1179236

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of 3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (CID 30396729) is 3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is O=C(CCSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is VKAPSYOWTRJINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c25-19(11-14-28-15-16-5-2-1-3-6-16)23-17-7-9-18(10-8-17)29(26,27)24-20-21-12-4-13-22-20/h1-10,12-13H,11,14-15H2,(H,23,25)(H,21,22,24).
What are the key properties of 3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 428.54 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 30396729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).