N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide

C17H13F3N2O4S — CID 118341089

IUPACN-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncoc3c2)c1F
InChIInChI=1S/C17H13F3N2O4S/c1-2-5-27(24,25)22-12-7-10(18)15(19)14(16(12)20)17(23)9-3-4-11-13(6-9)26-8-21-11/h3-4,6-8,22H,2,5H2,1H3
InChIKeySPYOYOAXOHKPAX-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.63
Rot. Bonds6

About N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide

N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide (PubChem CID 118341089) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide
PubChem CID118341089
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC NameN-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncoc3c2)c1F
InChIInChI=1S/C17H13F3N2O4S/c1-2-5-27(24,25)22-12-7-10(18)15(19)14(16(12)20)17(23)9-3-4-11-13(6-9)26-8-21-11/h3-4,6-8,22H,2,5H2,1H3
InChIKeySPYOYOAXOHKPAX-UHFFFAOYSA-N
XLogP3.63
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide (CID 118341089) is N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncoc3c2)c1F.
What is the InChIKey of N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide?
The InChIKey is SPYOYOAXOHKPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c1-2-5-27(24,25)22-12-7-10(18)15(19)14(16(12)20)17(23)9-3-4-11-13(6-9)26-8-21-11/h3-4,6-8,22H,2,5H2,1H3.
What are the key properties of N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide?
N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide has a molecular weight of 398.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazole-6-carbonyl)-2,4,5-trifluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 118341089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).