N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide

C17H16F3N3O3S2 — CID 57436420

IUPACN-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nsc2ccccc12)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3S2/c18-17(19,20)26-12-5-3-6-13(11-12)28(24,25)22-10-4-9-21-16-14-7-1-2-8-15(14)27-23-16/h1-3,5-8,11,22H,4,9-10H2,(H,21,23)
InChIKeyCJCZREJWTHHJFQ-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.98
Rot. Bonds8

About N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 57436420) has the molecular formula C17H16F3N3O3S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID57436420
Molecular FormulaC17H16F3N3O3S2
Molecular Weight431.46 g/mol
Exact Mass431.06
IUPAC NameN-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCNc1nsc2ccccc12)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H16F3N3O3S2/c18-17(19,20)26-12-5-3-6-13(11-12)28(24,25)22-10-4-9-21-16-14-7-1-2-8-15(14)27-23-16/h1-3,5-8,11,22H,4,9-10H2,(H,21,23)
InChIKeyCJCZREJWTHHJFQ-UHFFFAOYSA-N
XLogP3.98
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 57436420) is N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCCCNc1nsc2ccccc12)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is CJCZREJWTHHJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S2/c18-17(19,20)26-12-5-3-6-13(11-12)28(24,25)22-10-4-9-21-16-14-7-1-2-8-15(14)27-23-16/h1-3,5-8,11,22H,4,9-10H2,(H,21,23).
What are the key properties of N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 431.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 57436420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).