N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

C22H34N4O3S — CID 17024920

IUPACN-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1c(S(=O)(=O)N2CCCC(C(=O)NCC34CC5CC(CC(C5)C3)C4)C2)cnn1C
InChIInChI=1S/C22H34N4O3S/c1-15-20(12-24-25(15)2)30(28,29)26-5-3-4-19(13-26)21(27)23-14-22-9-16-6-17(10-22)8-18(7-16)11-22/h12,16-19H,3-11,13-14H2,1-2H3,(H,23,27)
InChIKeyBPJQSJAJNMCKCW-UHFFFAOYSA-N
MW434.61 g/mol
LogP2.46
Rot. Bonds5

About N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 17024920) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID17024920
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC NameN-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1c(S(=O)(=O)N2CCCC(C(=O)NCC34CC5CC(CC(C5)C3)C4)C2)cnn1C
InChIInChI=1S/C22H34N4O3S/c1-15-20(12-24-25(15)2)30(28,29)26-5-3-4-19(13-26)21(27)23-14-22-9-16-6-17(10-22)8-18(7-16)11-22/h12,16-19H,3-11,13-14H2,1-2H3,(H,23,27)
InChIKeyBPJQSJAJNMCKCW-UHFFFAOYSA-N
XLogP2.46
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 17024920) is N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is Cc1c(S(=O)(=O)N2CCCC(C(=O)NCC34CC5CC(CC(C5)C3)C4)C2)cnn1C.
What is the InChIKey of N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is BPJQSJAJNMCKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-15-20(12-24-25(15)2)30(28,29)26-5-3-4-19(13-26)21(27)23-14-22-9-16-6-17(10-22)8-18(7-16)11-22/h12,16-19H,3-11,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 434.61 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 17024920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).