(3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

C20H32N4O3S — CID 124768210

IUPAC(3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)C2)cnn1C
InChIInChI=1S/C20H32N4O3S/c1-13(18-10-15-6-7-16(18)9-15)22-20(25)17-5-4-8-24(12-17)28(26,27)19-11-21-23(3)14(19)2/h11,13,15-18H,4-10,12H2,1-3H3,(H,22,25)/t13-,15-,16-,17-,18-/m0/s1
InChIKeyMZEOJVDDSJQPHY-HILJTLORSA-N
MW408.57 g/mol
LogP2.07
Rot. Bonds5

About (3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

(3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 124768210) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is (3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID124768210
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name(3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)C2)cnn1C
InChIInChI=1S/C20H32N4O3S/c1-13(18-10-15-6-7-16(18)9-15)22-20(25)17-5-4-8-24(12-17)28(26,27)19-11-21-23(3)14(19)2/h11,13,15-18H,4-10,12H2,1-3H3,(H,22,25)/t13-,15-,16-,17-,18-/m0/s1
InChIKeyMZEOJVDDSJQPHY-HILJTLORSA-N
XLogP2.07
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1,5-dimethylpyrazole-4-carboxamide
CID 98219920
(3R)-N-[2-(diethylamino)ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 51388846
(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 51388637
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]piperidine-3-carboxamide
CID 17025141
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 40653181
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 98700907
1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
CID 43009333
(3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 129376970
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 129377016
4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 98287722
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 98219945

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 124768210) is (3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is Cc1c(S(=O)(=O)N2CCC[C@H](C(=O)N[C@@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)C2)cnn1C.
What is the InChIKey of (3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is MZEOJVDDSJQPHY-HILJTLORSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-13(18-10-15-6-7-16(18)9-15)22-20(25)17-5-4-8-24(12-17)28(26,27)19-11-21-23(3)14(19)2/h11,13,15-18H,4-10,12H2,1-3H3,(H,22,25)/t13-,15-,16-,17-,18-/m0/s1.
What are the key properties of (3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 124768210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).