N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide

C16H23N3O4S2 — CID 54789393

IUPACN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C16H23N3O4S2/c1-3-4-5-6-7-15(21)18-16(24)17-13-8-10-14(11-9-13)25(22,23)19-12(2)20/h8-11H,3-7H2,1-2H3,(H,19,20)(H2,17,18,21,24)
InChIKeySSISWZJRGLUEBG-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.29
Rot. Bonds8

About N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide

N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide (PubChem CID 54789393) has the molecular formula C16H23N3O4S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide.

Molecular Properties

Compound NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide
PubChem CID54789393
Molecular FormulaC16H23N3O4S2
Molecular Weight385.51 g/mol
Exact Mass385.11
IUPAC NameN-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide
SMILESCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1
InChIInChI=1S/C16H23N3O4S2/c1-3-4-5-6-7-15(21)18-16(24)17-13-8-10-14(11-9-13)25(22,23)19-12(2)20/h8-11H,3-7H2,1-2H3,(H,19,20)(H2,17,18,21,24)
InChIKeySSISWZJRGLUEBG-UHFFFAOYSA-N
XLogP2.29
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 4958972
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]pentanamide
CID 4932989
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]tetradecanamide
CID 54792208
N,N'-bis[4-(acetylsulfamoyl)phenyl]hexanediamide
CID 3474503
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]hexanamide
CID 4954088
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide?
The IUPAC name of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide (CID 54789393) is N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide.
What is the SMILES notation for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide?
The canonical SMILES for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide is CCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1.
What is the InChIKey of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide?
The InChIKey is SSISWZJRGLUEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S2/c1-3-4-5-6-7-15(21)18-16(24)17-13-8-10-14(11-9-13)25(22,23)19-12(2)20/h8-11H,3-7H2,1-2H3,(H,19,20)(H2,17,18,21,24).
What are the key properties of N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide?
N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide has a molecular weight of 385.51 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(acetylsulfamoyl)phenyl]carbamothioyl]heptanamide is sourced from PubChem (CID 54789393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).