2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid

C13H19NO4S2 — CID 63624288

IUPAC2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid
SMILESCC1CCCN(S(=O)(=O)c2ccc(CC(=O)O)s2)CC1
InChIInChI=1S/C13H19NO4S2/c1-10-3-2-7-14(8-6-10)20(17,18)13-5-4-11(19-13)9-12(15)16/h4-5,10H,2-3,6-9H2,1H3,(H,15,16)
InChIKeyIPVGYUUQOKHPAA-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.19
Rot. Bonds4

About 2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid

2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid (PubChem CID 63624288) has the molecular formula C13H19NO4S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid
PubChem CID63624288
Molecular FormulaC13H19NO4S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid
SMILESCC1CCCN(S(=O)(=O)c2ccc(CC(=O)O)s2)CC1
InChIInChI=1S/C13H19NO4S2/c1-10-3-2-7-14(8-6-10)20(17,18)13-5-4-11(19-13)9-12(15)16/h4-5,10H,2-3,6-9H2,1H3,(H,15,16)
InChIKeyIPVGYUUQOKHPAA-UHFFFAOYSA-N
XLogP2.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-ethylthiophen-2-yl)sulfonyl-4-methylpiperidine
CID 110755253
2-[5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylthiophen-2-yl]acetic acid
CID 55030810
5-(4-methylazepan-1-yl)sulfonylthiophene-2-carbonitrile
CID 114166259
2-(4-methylphenyl)-N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]acetamide
CID 53112401
N-methyl-N-[1-(4-methylcyclohexyl)piperidin-4-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 60604797
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970
[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
CID 119631204
1-(2-ethylpiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 112760227
1-(3-aminopiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119379191
1-(3-methylpiperazin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119578248
N-[[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-2-phenoxyacetamide
CID 53112400
4-methyl-N'-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 110920625

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid (CID 63624288) is 2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid is CC1CCCN(S(=O)(=O)c2ccc(CC(=O)O)s2)CC1.
What is the InChIKey of 2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid?
The InChIKey is IPVGYUUQOKHPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S2/c1-10-3-2-7-14(8-6-10)20(17,18)13-5-4-11(19-13)9-12(15)16/h4-5,10H,2-3,6-9H2,1H3,(H,15,16).
What are the key properties of 2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid?
2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid has a molecular weight of 317.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid is sourced from PubChem (CID 63624288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).