4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C28H33N3O4S2 — CID 4950951

IUPAC4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H33N3O4S2/c1-3-4-5-6-10-21-35-25-17-13-22(14-18-25)27(32)30-28(36)29-23-15-19-26(20-16-23)37(33,34)31(2)24-11-8-7-9-12-24/h7-9,11-20H,3-6,10,21H2,1-2H3,(H2,29,30,32,36)
InChIKeyAGAAHFZVCRBFHL-UHFFFAOYSA-N
MW539.72 g/mol
LogP5.99
Rot. Bonds12

About 4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 4950951) has the molecular formula C28H33N3O4S2 and a molecular weight of 539.72 g/mol. Its IUPAC name is 4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID4950951
Molecular FormulaC28H33N3O4S2
Molecular Weight539.72 g/mol
Exact Mass539.19
IUPAC Name4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H33N3O4S2/c1-3-4-5-6-10-21-35-25-17-13-22(14-18-25)27(32)30-28(36)29-23-15-19-26(20-16-23)37(33,34)31(2)24-11-8-7-9-12-24/h7-9,11-20H,3-6,10,21H2,1-2H3,(H2,29,30,32,36)
InChIKeyAGAAHFZVCRBFHL-UHFFFAOYSA-N
XLogP5.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 55.99
H-Bond Donors ≤ 52
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

4-(3-methylbutoxy)-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4949116
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
CID 4935751
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4934033
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4936615
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 4950951) is 4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is CCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is AGAAHFZVCRBFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S2/c1-3-4-5-6-10-21-35-25-17-13-22(14-18-25)27(32)30-28(36)29-23-15-19-26(20-16-23)37(33,34)31(2)24-11-8-7-9-12-24/h7-9,11-20H,3-6,10,21H2,1-2H3,(H2,29,30,32,36).
What are the key properties of 4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 539.72 g/mol, XLogP of 5.99, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4950951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).