1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide

C22H26FN5O3S — CID 46330111

IUPAC1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide
SMILESCCC(C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)ccc21
InChIInChI=1S/C22H26FN5O3S/c1-3-15(2)28-21-9-8-17(14-20(21)25-26-28)32(30,31)27-12-10-16(11-13-27)22(29)24-19-7-5-4-6-18(19)23/h4-9,14-16H,3,10-13H2,1-2H3,(H,24,29)
InChIKeyHFAGHEIQANNUMA-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.58
Rot. Bonds6

About 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide

1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide (PubChem CID 46330111) has the molecular formula C22H26FN5O3S and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide
PubChem CID46330111
Molecular FormulaC22H26FN5O3S
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC Name1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide
SMILESCCC(C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)ccc21
InChIInChI=1S/C22H26FN5O3S/c1-3-15(2)28-21-9-8-17(14-20(21)25-26-28)32(30,31)27-12-10-16(11-13-27)22(29)24-19-7-5-4-6-18(19)23/h4-9,14-16H,3,10-13H2,1-2H3,(H,24,29)
InChIKeyHFAGHEIQANNUMA-UHFFFAOYSA-N
XLogP3.58
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 46330109
1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide
CID 92871167
1-[1-[(2R)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(3-fluoro-4-methylphenyl)piperidine-4-carboxamide
CID 92871166
1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 46330119
1-[1-[(2R)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(2,5-dimethylphenyl)piperidine-4-carboxamide
CID 92871144
1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(3-methylphenyl)piperidine-4-carboxamide
CID 46330137
1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 20934046
1-[1-[(2S)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 92871177
1-[1-[(2R)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 92871168
1-butan-2-yl-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113182188
1-(3,4-difluorophenyl)sulfonyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55340755
1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 53068539

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide (CID 46330111) is 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide is CCC(C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)ccc21.
What is the InChIKey of 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide?
The InChIKey is HFAGHEIQANNUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S/c1-3-15(2)28-21-9-8-17(14-20(21)25-26-28)32(30,31)27-12-10-16(11-13-27)22(29)24-19-7-5-4-6-18(19)23/h4-9,14-16H,3,10-13H2,1-2H3,(H,24,29).
What are the key properties of 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide?
1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide is sourced from PubChem (CID 46330111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).