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

C21H22ClF2N3O3S — CID 66801234

IUPAC3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H22ClF2N3O3S/c22-18-13-16(3-5-19(18)24)31(28,29)25-8-1-9-27-10-6-14(7-11-27)21-17-4-2-15(23)12-20(17)30-26-21/h2-5,12-14,25H,1,6-11H2
InChIKeyFQRIRCXYLMTNDU-UHFFFAOYSA-N
MW469.94 g/mol
LogP4.31
Rot. Bonds7

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

3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide (PubChem CID 66801234) has the molecular formula C21H22ClF2N3O3S and a molecular weight of 469.94 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide
PubChem CID66801234
Molecular FormulaC21H22ClF2N3O3S
Molecular Weight469.94 g/mol
Exact Mass469.10
IUPAC Name3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H22ClF2N3O3S/c22-18-13-16(3-5-19(18)24)31(28,29)25-8-1-9-27-10-6-14(7-11-27)21-17-4-2-15(23)12-20(17)30-26-21/h2-5,12-14,25H,1,6-11H2
InChIKeyFQRIRCXYLMTNDU-UHFFFAOYSA-N
XLogP4.31
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.94
LogP ≤ 54.31
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-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide (CID 66801234) is 3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-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(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide?
The InChIKey is FQRIRCXYLMTNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O3S/c22-18-13-16(3-5-19(18)24)31(28,29)25-8-1-9-27-10-6-14(7-11-27)21-17-4-2-15(23)12-20(17)30-26-21/h2-5,12-14,25H,1,6-11H2.
What are the key properties of 3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide has a molecular weight of 469.94 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 66801234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).