3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide

C21H22Cl2FN3O3S — CID 66801346

IUPAC3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2FN3O3S/c22-18-5-3-16(13-19(18)23)31(28,29)25-8-1-9-27-10-6-14(7-11-27)21-17-4-2-15(24)12-20(17)30-26-21/h2-5,12-14,25H,1,6-11H2
InChIKeyWASWXYVTAUBCDE-UHFFFAOYSA-N
MW486.40 g/mol
LogP4.82
Rot. Bonds7

About 3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide

3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide (PubChem CID 66801346) has the molecular formula C21H22Cl2FN3O3S and a molecular weight of 486.40 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide
PubChem CID66801346
Molecular FormulaC21H22Cl2FN3O3S
Molecular Weight486.40 g/mol
Exact Mass485.07
IUPAC Name3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl2FN3O3S/c22-18-5-3-16(13-19(18)23)31(28,29)25-8-1-9-27-10-6-14(7-11-27)21-17-4-2-15(24)12-20(17)30-26-21/h2-5,12-14,25H,1,6-11H2
InChIKeyWASWXYVTAUBCDE-UHFFFAOYSA-N
XLogP4.82
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide (CID 66801346) is 3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide is O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide?
The InChIKey is WASWXYVTAUBCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O3S/c22-18-5-3-16(13-19(18)23)31(28,29)25-8-1-9-27-10-6-14(7-11-27)21-17-4-2-15(24)12-20(17)30-26-21/h2-5,12-14,25H,1,6-11H2.
What are the key properties of 3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide?
3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide has a molecular weight of 486.40 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 66801346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).