(3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone

C16H25N3O3S — CID 22551941

IUPAC(3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)C1
InChIInChI=1S/C16H25N3O3S/c1-13-6-5-7-18(12-13)16(20)15-10-14(11-17-15)23(21,22)19-8-3-2-4-9-19/h10-11,13,17H,2-9,12H2,1H3
InChIKeyZYKHAOUSYJDULJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.06
Rot. Bonds3

About (3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone

(3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone (PubChem CID 22551941) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name(3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
PubChem CID22551941
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name(3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)C1
InChIInChI=1S/C16H25N3O3S/c1-13-6-5-7-18(12-13)16(20)15-10-14(11-17-15)23(21,22)19-8-3-2-4-9-19/h10-11,13,17H,2-9,12H2,1H3
InChIKeyZYKHAOUSYJDULJ-UHFFFAOYSA-N
XLogP2.06
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of (3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone (CID 22551941) is (3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for (3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for (3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone is CC1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)C1.
What is the InChIKey of (3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone?
The InChIKey is ZYKHAOUSYJDULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-13-6-5-7-18(12-13)16(20)15-10-14(11-17-15)23(21,22)19-8-3-2-4-9-19/h10-11,13,17H,2-9,12H2,1H3.
What are the key properties of (3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone?
(3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone has a molecular weight of 339.46 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperidin-1-yl)-(4-piperidin-1-ylsulfonyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 22551941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).