4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline

C18H19N3O3S — CID 20983588

IUPAC4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C18H19N3O3S/c19-14-5-7-15(8-6-14)25(22,23)21-11-9-13(10-12-21)18-20-16-3-1-2-4-17(16)24-18/h1-8,13H,9-12,19H2
InChIKeyDIZPVRHVFRGRGP-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.98
Rot. Bonds3

About 4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline

4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline (PubChem CID 20983588) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline
PubChem CID20983588
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline
SMILESNc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1
InChIInChI=1S/C18H19N3O3S/c19-14-5-7-15(8-6-14)25(22,23)21-11-9-13(10-12-21)18-20-16-3-1-2-4-17(16)24-18/h1-8,13H,9-12,19H2
InChIKeyDIZPVRHVFRGRGP-UHFFFAOYSA-N
XLogP2.98
TPSA89.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-1,3-benzoxazole
CID 21008046
6-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]pyridine-3-sulfonamide
CID 17421706
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methanone
CID 43012683
4-(3-phenylpyrrolidin-1-yl)sulfonylaniline
CID 62131922
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 55330438
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 55653094
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
ethyl 2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoacetate
CID 21007968
2-[1-[[1-(4-methylsulfonylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55988052
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole
CID 33089272
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-methylsulfonylphenyl)acetamide
CID 16577327
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 31187279

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline?
The IUPAC name of 4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline (CID 20983588) is 4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline.
What is the SMILES notation for 4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline?
The canonical SMILES for 4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline is Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1.
What is the InChIKey of 4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline?
The InChIKey is DIZPVRHVFRGRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c19-14-5-7-15(8-6-14)25(22,23)21-11-9-13(10-12-21)18-20-16-3-1-2-4-17(16)24-18/h1-8,13H,9-12,19H2.
What are the key properties of 4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline?
4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline has a molecular weight of 357.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]sulfonylaniline is sourced from PubChem (CID 20983588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).