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

C22H26FN3O3S — CID 56933434

IUPACN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C22H26FN3O3S/c1-16-4-2-5-19(14-16)30(27,28)24-10-3-11-26-12-8-17(9-13-26)22-20-7-6-18(23)15-21(20)29-25-22/h2,4-7,14-15,17,24H,3,8-13H2,1H3
InChIKeyYFKQSGLMKFTUJN-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.82
Rot. Bonds7

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

N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide (PubChem CID 56933434) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide
PubChem CID56933434
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC NameN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C22H26FN3O3S/c1-16-4-2-5-19(14-16)30(27,28)24-10-3-11-26-12-8-17(9-13-26)22-20-7-6-18(23)15-21(20)29-25-22/h2,4-7,14-15,17,24H,3,8-13H2,1H3
InChIKeyYFKQSGLMKFTUJN-UHFFFAOYSA-N
XLogP3.82
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.82
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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Related Compounds

3-(4-Piperidyl)-6-fluoro-1,2-benzisoxazole
CID 849421
6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-2-sulfonamide
CID 56943600
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 56944383
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
3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide
CID 66801234
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide
CID 66801271

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide (CID 56933434) is N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1.
What is the InChIKey of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide?
The InChIKey is YFKQSGLMKFTUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-16-4-2-5-19(14-16)30(27,28)24-10-3-11-26-12-8-17(9-13-26)22-20-7-6-18(23)15-21(20)29-25-22/h2,4-7,14-15,17,24H,3,8-13H2,1H3.
What are the key properties of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide?
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide has a molecular weight of 431.53 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 56933434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).