4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide

C21H25N3O3S3 — CID 4572568

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)CCCSc2nc3ccccc3s2)c1
InChIInChI=1S/C21H25N3O3S3/c1-3-24(4-2)30(26,27)17-10-7-9-16(15-17)22-20(25)13-8-14-28-21-23-18-11-5-6-12-19(18)29-21/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H,22,25)
InChIKeyVGSPTBTXKNVCSK-UHFFFAOYSA-N
MW463.65 g/mol
LogP4.84
Rot. Bonds10

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide (PubChem CID 4572568) has the molecular formula C21H25N3O3S3 and a molecular weight of 463.65 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide
PubChem CID4572568
Molecular FormulaC21H25N3O3S3
Molecular Weight463.65 g/mol
Exact Mass463.11
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)CCCSc2nc3ccccc3s2)c1
InChIInChI=1S/C21H25N3O3S3/c1-3-24(4-2)30(26,27)17-10-7-9-16(15-17)22-20(25)13-8-14-28-21-23-18-11-5-6-12-19(18)29-21/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H,22,25)
InChIKeyVGSPTBTXKNVCSK-UHFFFAOYSA-N
XLogP4.84
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide (CID 4572568) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide is CCN(CC)S(=O)(=O)c1cccc(NC(=O)CCCSc2nc3ccccc3s2)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide?
The InChIKey is VGSPTBTXKNVCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S3/c1-3-24(4-2)30(26,27)17-10-7-9-16(15-17)22-20(25)13-8-14-28-21-23-18-11-5-6-12-19(18)29-21/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H,22,25).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide has a molecular weight of 463.65 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide is sourced from PubChem (CID 4572568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).