2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide

C16H20N4O4S2 — CID 55905841

IUPAC2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H20N4O4S2/c1-25(21,22)14-5-2-3-6-15(14)26(23,24)19-13-7-11-20(12-8-13)16-17-9-4-10-18-16/h2-6,9-10,13,19H,7-8,11-12H2,1H3
InChIKeyHCCFHKXJSHOACE-UHFFFAOYSA-N
MW396.49 g/mol
LogP0.83
Rot. Bonds5

About 2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide

2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide (PubChem CID 55905841) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
PubChem CID55905841
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H20N4O4S2/c1-25(21,22)14-5-2-3-6-15(14)26(23,24)19-13-7-11-20(12-8-13)16-17-9-4-10-18-16/h2-6,9-10,13,19H,7-8,11-12H2,1H3
InChIKeyHCCFHKXJSHOACE-UHFFFAOYSA-N
XLogP0.83
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide?
The IUPAC name of 2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide (CID 55905841) is 2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide.
What is the SMILES notation for 2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide?
The canonical SMILES for 2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide is CS(=O)(=O)c1ccccc1S(=O)(=O)NC1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide?
The InChIKey is HCCFHKXJSHOACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-25(21,22)14-5-2-3-6-15(14)26(23,24)19-13-7-11-20(12-8-13)16-17-9-4-10-18-16/h2-6,9-10,13,19H,7-8,11-12H2,1H3.
What are the key properties of 2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide?
2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide has a molecular weight of 396.49 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzenesulfonamide is sourced from PubChem (CID 55905841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).