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

C22H24Cl2FN3O3S — CID 56944190

IUPAC3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H24Cl2FN3O3S/c23-19-6-4-17(14-20(19)24)32(29,30)26-9-1-2-10-28-11-7-15(8-12-28)22-18-5-3-16(25)13-21(18)31-27-22/h3-6,13-15,26H,1-2,7-12H2
InChIKeyBOERTKKBWLOLLH-UHFFFAOYSA-N
MW500.42 g/mol
LogP5.21
Rot. Bonds8

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

3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide (PubChem CID 56944190) has the molecular formula C22H24Cl2FN3O3S and a molecular weight of 500.42 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide
PubChem CID56944190
Molecular FormulaC22H24Cl2FN3O3S
Molecular Weight500.42 g/mol
Exact Mass499.09
IUPAC Name3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H24Cl2FN3O3S/c23-19-6-4-17(14-20(19)24)32(29,30)26-9-1-2-10-28-11-7-15(8-12-28)22-18-5-3-16(25)13-21(18)31-27-22/h3-6,13-15,26H,1-2,7-12H2
InChIKeyBOERTKKBWLOLLH-UHFFFAOYSA-N
XLogP5.21
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.21
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-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide (CID 56944190) is 3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide is O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide?
The InChIKey is BOERTKKBWLOLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2FN3O3S/c23-19-6-4-17(14-20(19)24)32(29,30)26-9-1-2-10-28-11-7-15(8-12-28)22-18-5-3-16(25)13-21(18)31-27-22/h3-6,13-15,26H,1-2,7-12H2.
What are the key properties of 3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide?
3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide has a molecular weight of 500.42 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 56944190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).