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

C22H24ClF2N3O3S — CID 56944191

IUPAC3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H24ClF2N3O3S/c23-19-14-17(4-6-20(19)25)32(29,30)26-9-1-2-10-28-11-7-15(8-12-28)22-18-5-3-16(24)13-21(18)31-27-22/h3-6,13-15,26H,1-2,7-12H2
InChIKeyDCVQHBNYAZYIKB-UHFFFAOYSA-N
MW483.97 g/mol
LogP4.70
Rot. Bonds8

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

3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide (PubChem CID 56944191) has the molecular formula C22H24ClF2N3O3S and a molecular weight of 483.97 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide
PubChem CID56944191
Molecular FormulaC22H24ClF2N3O3S
Molecular Weight483.97 g/mol
Exact Mass483.12
IUPAC Name3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C22H24ClF2N3O3S/c23-19-14-17(4-6-20(19)25)32(29,30)26-9-1-2-10-28-11-7-15(8-12-28)22-18-5-3-16(24)13-21(18)31-27-22/h3-6,13-15,26H,1-2,7-12H2
InChIKeyDCVQHBNYAZYIKB-UHFFFAOYSA-N
XLogP4.70
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 54.70
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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Related Compounds

N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide
CID 56933434
6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide
CID 56943600
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide
CID 56944082
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 56944383
6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 56944384
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-1-sulfonamide
CID 56944665
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide
CID 56944668
N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]naphthalene-2-sulfonamide
CID 56944763
N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
CID 56944859
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
CID 66801062
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide
CID 66801139
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-1-sulfonamide
CID 66801167

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide (CID 56944191) is 3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-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(F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide?
The InChIKey is DCVQHBNYAZYIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF2N3O3S/c23-19-14-17(4-6-20(19)25)32(29,30)26-9-1-2-10-28-11-7-15(8-12-28)22-18-5-3-16(24)13-21(18)31-27-22/h3-6,13-15,26H,1-2,7-12H2.
What are the key properties of 3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide has a molecular weight of 483.97 g/mol, XLogP of 4.70, 8 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-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide is sourced from PubChem (CID 56944191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).