1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide

C24H31N5O3S — CID 46330109

IUPAC1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
SMILESCCC(C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)c4C)CC3)ccc21
InChIInChI=1S/C24H31N5O3S/c1-5-17(3)29-23-10-9-20(15-22(23)26-27-29)33(31,32)28-13-11-19(12-14-28)24(30)25-21-8-6-7-16(2)18(21)4/h6-10,15,17,19H,5,11-14H2,1-4H3,(H,25,30)
InChIKeyPPEDNTJMAWDTTO-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.06
Rot. Bonds6

About 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide

1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide (PubChem CID 46330109) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
PubChem CID46330109
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC Name1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
SMILESCCC(C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)c4C)CC3)ccc21
InChIInChI=1S/C24H31N5O3S/c1-5-17(3)29-23-10-9-20(15-22(23)26-27-29)33(31,32)28-13-11-19(12-14-28)24(30)25-21-8-6-7-16(2)18(21)4/h6-10,15,17,19H,5,11-14H2,1-4H3,(H,25,30)
InChIKeyPPEDNTJMAWDTTO-UHFFFAOYSA-N
XLogP4.06
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 46330119
1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2-fluorophenyl)piperidine-4-carboxamide
CID 46330111
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-[(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
N-(2,3-dimethylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915055
1-[1-[(2R)-butan-2-yl]benzotriazol-5-yl]sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 92871168
1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide
CID 126364089
N-(2,3-dimethylphenyl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935092

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide (CID 46330109) is 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide is CCC(C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)c4C)CC3)ccc21.
What is the InChIKey of 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide?
The InChIKey is PPEDNTJMAWDTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-5-17(3)29-23-10-9-20(15-22(23)26-27-29)33(31,32)28-13-11-19(12-14-28)24(30)25-21-8-6-7-16(2)18(21)4/h6-10,15,17,19H,5,11-14H2,1-4H3,(H,25,30).
What are the key properties of 1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide?
1-(1-butan-2-ylbenzotriazol-5-yl)sulfonyl-N-(2,3-dimethylphenyl)piperidine-4-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 4.06, 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-(2,3-dimethylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 46330109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).