1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide

C17H17FN2O3S — CID 97306575

IUPAC1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide
SMILESC[C@@H](Cc1ccc(F)cc1)NS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C17H17FN2O3S/c1-12(10-13-6-8-14(18)9-7-13)20-24(21,22)11-16-15-4-2-3-5-17(15)23-19-16/h2-9,12,20H,10-11H2,1H3/t12-/m0/s1
InChIKeyBRNWHXBIYWTDRM-LBPRGKRZSA-N
MW348.40 g/mol
LogP3.02
Rot. Bonds6

About 1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide (PubChem CID 97306575) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide
PubChem CID97306575
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide
SMILESC[C@@H](Cc1ccc(F)cc1)NS(=O)(=O)Cc1noc2ccccc12
InChIInChI=1S/C17H17FN2O3S/c1-12(10-13-6-8-14(18)9-7-13)20-24(21,22)11-16-15-4-2-3-5-17(15)23-19-16/h2-9,12,20H,10-11H2,1H3/t12-/m0/s1
InChIKeyBRNWHXBIYWTDRM-LBPRGKRZSA-N
XLogP3.02
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,2-benzoxazol-3-yl)-N-[1-(2,4-dimethylphenyl)propan-2-yl]methanesulfonamide
CID 167944257
1-(1,2-benzoxazol-3-yl)-N-(4-fluorophenyl)methanesulfonamide
CID 90624437
1-(1,2-benzoxazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]methanesulfonamide
CID 167806382
1-(1,2-benzoxazol-3-yl)-N-ethylmethanesulfonamide;ethane
CID 144673526
1-(1,2-benzoxazol-3-yl)-N-[(2-fluorophenyl)methyl]methanesulfonamide
CID 90624629
1-(1,2-benzoxazol-3-yl)-N-[2-(4-methoxyphenyl)ethyl]methanesulfonamide
CID 90624501
1-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)methanesulfonamide
CID 90624516
1-(1,2-benzoxazol-3-yl)-N-(1,1-dimethoxyhexan-2-yl)methanesulfonamide
CID 169084356
1,2-benzoxazol-3-ylmethylsulfonylurea
CID 12507017
1-(1,2-benzoxazol-3-yl)-N-(4-methylsulfonylphenyl)methanesulfonamide
CID 90624669
1-(4-fluorophenyl)-N-[(2S)-1-(furan-2-yl)propan-2-yl]methanesulfonamide
CID 34161180
1-(1,2-benzoxazol-3-yl)-N-[(2-methoxyphenyl)methyl]methanesulfonamide
CID 72719861

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide (CID 97306575) is 1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide is C[C@@H](Cc1ccc(F)cc1)NS(=O)(=O)Cc1noc2ccccc12.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide?
The InChIKey is BRNWHXBIYWTDRM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-12(10-13-6-8-14(18)9-7-13)20-24(21,22)11-16-15-4-2-3-5-17(15)23-19-16/h2-9,12,20H,10-11H2,1H3/t12-/m0/s1.
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide has a molecular weight of 348.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-[(2S)-1-(4-fluorophenyl)propan-2-yl]methanesulfonamide is sourced from PubChem (CID 97306575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).