(3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine

C19H25N3O4S — CID 97110453

IUPAC(3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine
SMILESCCn1nccc1S(=O)(=O)N1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H25N3O4S/c1-3-22-18(7-9-20-22)27(23,24)21-10-4-8-19(2,13-21)12-15-5-6-16-17(11-15)26-14-25-16/h5-7,9,11H,3-4,8,10,12-14H2,1-2H3/t19-/m0/s1
InChIKeyRSCGCXBLMHAPJZ-IBGZPJMESA-N
MW391.49 g/mol
LogP2.67
Rot. Bonds5

About (3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine

(3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine (PubChem CID 97110453) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine
PubChem CID97110453
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine
SMILESCCn1nccc1S(=O)(=O)N1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C19H25N3O4S/c1-3-22-18(7-9-20-22)27(23,24)21-10-4-8-19(2,13-21)12-15-5-6-16-17(11-15)26-14-25-16/h5-7,9,11H,3-4,8,10,12-14H2,1-2H3/t19-/m0/s1
InChIKeyRSCGCXBLMHAPJZ-IBGZPJMESA-N
XLogP2.67
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[3-(tetrazol-1-yl)propyl]piperidine
CID 97129862
3-[[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl]pyridin-2-amine
CID 97270188
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
CID 72885223
2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole
CID 97140255
1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 97141221
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 72842923
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]piperidine
CID 97123443
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine (CID 97110453) is (3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine is CCn1nccc1S(=O)(=O)N1CCC[C@@](C)(Cc2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine?
The InChIKey is RSCGCXBLMHAPJZ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-3-22-18(7-9-20-22)27(23,24)21-10-4-8-19(2,13-21)12-15-5-6-16-17(11-15)26-14-25-16/h5-7,9,11H,3-4,8,10,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine?
(3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine has a molecular weight of 391.49 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-ylmethyl)-1-(2-ethylpyrazol-3-yl)sulfonyl-3-methylpiperidine is sourced from PubChem (CID 97110453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).