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

C17H14F2N2O4S — CID 118341096

IUPACN-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncoc3c2)c1
InChIInChI=1S/C17H14F2N2O4S/c1-2-5-26(23,24)21-11-7-12(16(19)13(18)8-11)17(22)10-3-4-14-15(6-10)25-9-20-14/h3-4,6-9,21H,2,5H2,1H3
InChIKeyNCUCCAUIVWJYFV-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.49
Rot. Bonds6

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

N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide (PubChem CID 118341096) has the molecular formula C17H14F2N2O4S and a molecular weight of 380.37 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide
PubChem CID118341096
Molecular FormulaC17H14F2N2O4S
Molecular Weight380.37 g/mol
Exact Mass380.06
IUPAC NameN-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncoc3c2)c1
InChIInChI=1S/C17H14F2N2O4S/c1-2-5-26(23,24)21-11-7-12(16(19)13(18)8-11)17(22)10-3-4-14-15(6-10)25-9-20-14/h3-4,6-9,21H,2,5H2,1H3
InChIKeyNCUCCAUIVWJYFV-UHFFFAOYSA-N
XLogP3.49
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide (CID 118341096) is N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)c2ccc3ncoc3c2)c1.
What is the InChIKey of N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide?
The InChIKey is NCUCCAUIVWJYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O4S/c1-2-5-26(23,24)21-11-7-12(16(19)13(18)8-11)17(22)10-3-4-14-15(6-10)25-9-20-14/h3-4,6-9,21H,2,5H2,1H3.
What are the key properties of N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide?
N-[3-(1,3-benzoxazole-6-carbonyl)-4,5-difluorophenyl]propane-1-sulfonamide has a molecular weight of 380.37 g/mol, XLogP of 3.49, 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)-4,5-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 118341096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).