[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone

C19H21N5O3S — CID 71809088

IUPAC[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESCn1cnnc1S(=O)(=O)C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C19H21N5O3S/c1-22-14-20-21-19(22)28(26,27)17-8-12-24(13-9-17)18(25)15-4-6-16(7-5-15)23-10-2-3-11-23/h2-7,10-11,14,17H,8-9,12-13H2,1H3
InChIKeyWWMDZQNHLKENEF-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.68
Rot. Bonds4

About [4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone

[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone (PubChem CID 71809088) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is [4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
PubChem CID71809088
Molecular FormulaC19H21N5O3S
Molecular Weight399.48 g/mol
Exact Mass399.14
IUPAC Name[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESCn1cnnc1S(=O)(=O)C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C19H21N5O3S/c1-22-14-20-21-19(22)28(26,27)17-8-12-24(13-9-17)18(25)15-4-6-16(7-5-15)23-10-2-3-11-23/h2-7,10-11,14,17H,8-9,12-13H2,1H3
InChIKeyWWMDZQNHLKENEF-UHFFFAOYSA-N
XLogP1.68
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone (CID 71809088) is [4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone is Cn1cnnc1S(=O)(=O)C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of [4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The InChIKey is WWMDZQNHLKENEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c1-22-14-20-21-19(22)28(26,27)17-8-12-24(13-9-17)18(25)15-4-6-16(7-5-15)23-10-2-3-11-23/h2-7,10-11,14,17H,8-9,12-13H2,1H3.
What are the key properties of [4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
[4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone has a molecular weight of 399.48 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 71809088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).