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

C22H23FN4O3S — CID 66801736

IUPAC3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C22H23FN4O3S/c23-18-5-6-20-21(14-18)30-26-22(20)17-7-11-27(12-8-17)10-2-9-25-31(28,29)19-4-1-3-16(13-19)15-24/h1,3-6,13-14,17,25H,2,7-12H2
InChIKeyLMSOSLVKMRNCQD-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.39
Rot. Bonds7

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

3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide (PubChem CID 66801736) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide
PubChem CID66801736
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIInChI=1S/C22H23FN4O3S/c23-18-5-6-20-21(14-18)30-26-22(20)17-7-11-27(12-8-17)10-2-9-25-31(28,29)19-4-1-3-16(13-19)15-24/h1,3-6,13-14,17,25H,2,7-12H2
InChIKeyLMSOSLVKMRNCQD-UHFFFAOYSA-N
XLogP3.39
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]imidazo[1,2-a]pyridine-3-sulfonamide
CID 66801186
5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 66801551
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 66801019
N-ethyl-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-1-amine;dihydrochloride
CID 156540523
6-fluoro-3-[1-(4-pyrrol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322820
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
3-cyano-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994501
3-[1-[3-(2,3-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 19599785
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
6-fluoro-3-[1-[3-(7-fluoronaphthalen-1-yl)oxypropyl]piperidin-4-yl]-1,2-benzoxazole;hydrochloride
CID 70245042
1-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-naphthalen-1-ylpiperidine-2,6-dione
CID 71500717
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 14576394

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide (CID 66801736) is 3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide is N#Cc1cccc(S(=O)(=O)NCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1.
What is the InChIKey of 3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide?
The InChIKey is LMSOSLVKMRNCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c23-18-5-6-20-21(14-18)30-26-22(20)17-7-11-27(12-8-17)10-2-9-25-31(28,29)19-4-1-3-16(13-19)15-24/h1,3-6,13-14,17,25H,2,7-12H2.
What are the key properties of 3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide?
3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide has a molecular weight of 442.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 66801736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).