1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol

C20H21N3O3S2 — CID 171913007

IUPAC1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol
SMILESNc1cccc(-c2ccc(S(=O)(=O)N3CCC(O)(c4cccnc4)CC3)s2)c1
InChIInChI=1S/C20H21N3O3S2/c21-17-5-1-3-15(13-17)18-6-7-19(27-18)28(25,26)23-11-8-20(24,9-12-23)16-4-2-10-22-14-16/h1-7,10,13-14,24H,8-9,11-12,21H2
InChIKeyJPPZEIQQNYHIOM-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.06
Rot. Bonds4

About 1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol

1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol (PubChem CID 171913007) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol
PubChem CID171913007
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol
SMILESNc1cccc(-c2ccc(S(=O)(=O)N3CCC(O)(c4cccnc4)CC3)s2)c1
InChIInChI=1S/C20H21N3O3S2/c21-17-5-1-3-15(13-17)18-6-7-19(27-18)28(25,26)23-11-8-20(24,9-12-23)16-4-2-10-22-14-16/h1-7,10,13-14,24H,8-9,11-12,21H2
InChIKeyJPPZEIQQNYHIOM-UHFFFAOYSA-N
XLogP3.06
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol?
The IUPAC name of 1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol (CID 171913007) is 1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol.
What is the SMILES notation for 1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol?
The canonical SMILES for 1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol is Nc1cccc(-c2ccc(S(=O)(=O)N3CCC(O)(c4cccnc4)CC3)s2)c1.
What is the InChIKey of 1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol?
The InChIKey is JPPZEIQQNYHIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c21-17-5-1-3-15(13-17)18-6-7-19(27-18)28(25,26)23-11-8-20(24,9-12-23)16-4-2-10-22-14-16/h1-7,10,13-14,24H,8-9,11-12,21H2.
What are the key properties of 1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol?
1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol has a molecular weight of 415.54 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-aminophenyl)thiophen-2-yl]sulfonyl-4-pyridin-3-ylpiperidin-4-ol is sourced from PubChem (CID 171913007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).