[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

C19H25N5O3S — CID 60607994

IUPAC[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(n3cncn3)CC2)cc1
InChIInChI=1S/C19H25N5O3S/c1-15-4-6-17(7-5-15)28(26,27)24-10-2-3-18(24)19(25)22-11-8-16(9-12-22)23-14-20-13-21-23/h4-7,13-14,16,18H,2-3,8-12H2,1H3/t18-/m0/s1
InChIKeyVWKHDTXLDQHAKL-SFHVURJKSA-N
MW403.51 g/mol
LogP1.60
Rot. Bonds4

About [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone

[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (PubChem CID 60607994) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
PubChem CID60607994
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(n3cncn3)CC2)cc1
InChIInChI=1S/C19H25N5O3S/c1-15-4-6-17(7-5-15)28(26,27)24-10-2-3-18(24)19(25)22-11-8-16(9-12-22)23-14-20-13-21-23/h4-7,13-14,16,18H,2-3,8-12H2,1H3/t18-/m0/s1
InChIKeyVWKHDTXLDQHAKL-SFHVURJKSA-N
XLogP1.60
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 27828098
(4-ethylpiperazin-1-yl)-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]methanone
CID 2320019
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 24618166
[(2S)-1-methylsulfonylpiperidin-2-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840617
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methanone
CID 38028783
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 27782516
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55944324
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone (CID 60607994) is [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCC(n3cncn3)CC2)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is VWKHDTXLDQHAKL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-15-4-6-17(7-5-15)28(26,27)24-10-2-3-18(24)19(25)22-11-8-16(9-12-22)23-14-20-13-21-23/h4-7,13-14,16,18H,2-3,8-12H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone?
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 403.51 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 60607994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).