[3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone

C22H23N3O3S2 — CID 59007165

IUPAC[3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone
SMILESCc1cccnc1-c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2C)s1
InChIInChI=1S/C22H23N3O3S2/c1-16-7-6-12-23-21(16)19-10-11-20(29-19)30(27,28)25-14-13-24(15-17(25)2)22(26)18-8-4-3-5-9-18/h3-12,17H,13-15H2,1-2H3
InChIKeySDSUANRJEWFRFM-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.65
Rot. Bonds4

About [3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone

[3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone (PubChem CID 59007165) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is [3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone
PubChem CID59007165
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name[3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone
SMILESCc1cccnc1-c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2C)s1
InChIInChI=1S/C22H23N3O3S2/c1-16-7-6-12-23-21(16)19-10-11-20(29-19)30(27,28)25-14-13-24(15-17(25)2)22(26)18-8-4-3-5-9-18/h3-12,17H,13-15H2,1-2H3
InChIKeySDSUANRJEWFRFM-UHFFFAOYSA-N
XLogP3.65
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone (CID 59007165) is [3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone is Cc1cccnc1-c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)CC2C)s1.
What is the InChIKey of [3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone?
The InChIKey is SDSUANRJEWFRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-16-7-6-12-23-21(16)19-10-11-20(29-19)30(27,28)25-14-13-24(15-17(25)2)22(26)18-8-4-3-5-9-18/h3-12,17H,13-15H2,1-2H3.
What are the key properties of [3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone?
[3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone has a molecular weight of 441.58 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[5-(3-methyl-2-pyridinyl)thiophen-2-yl]sulfonylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 59007165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).