N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide

C21H24FN3O3S — CID 56944764

IUPACN-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C21H24FN3O3S/c1-15-3-2-4-18(13-15)29(26,27)23-9-12-25-10-7-16(8-11-25)21-19-6-5-17(22)14-20(19)28-24-21/h2-6,13-14,16,23H,7-12H2,1H3
InChIKeyKJWQBYGNNGUYBM-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.43
Rot. Bonds6

About N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide

N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide (PubChem CID 56944764) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide
PubChem CID56944764
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC NameN-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C21H24FN3O3S/c1-15-3-2-4-18(13-15)29(26,27)23-9-12-25-10-7-16(8-11-25)21-19-6-5-17(22)14-20(19)28-24-21/h2-6,13-14,16,23H,7-12H2,1H3
InChIKeyKJWQBYGNNGUYBM-UHFFFAOYSA-N
XLogP3.43
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide (CID 56944764) is N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCCN2CCC(c3noc4cc(F)ccc34)CC2)c1.
What is the InChIKey of N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide?
The InChIKey is KJWQBYGNNGUYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-15-3-2-4-18(13-15)29(26,27)23-9-12-25-10-7-16(8-11-25)21-19-6-5-17(22)14-20(19)28-24-21/h2-6,13-14,16,23H,7-12H2,1H3.
What are the key properties of N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide?
N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide has a molecular weight of 417.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 56944764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).