[5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine

C20H28N2O5S3 — CID 130358520

IUPAC[5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCCCCOC[C@@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C20H28N2O5S3/c1-2-3-12-27-15-16-6-5-11-22(16)30(25,26)19-8-4-7-18(13-19)29(23,24)20-10-9-17(14-21)28-20/h4,7-10,13,16H,2-3,5-6,11-12,14-15,21H2,1H3/t16-/m0/s1
InChIKeyLXLCVAAXCGSCSW-INIZCTEOSA-N
MW472.65 g/mol
LogP3.01
Rot. Bonds10

About [5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine

[5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130358520) has the molecular formula C20H28N2O5S3 and a molecular weight of 472.65 g/mol. Its IUPAC name is [5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130358520
Molecular FormulaC20H28N2O5S3
Molecular Weight472.65 g/mol
Exact Mass472.12
IUPAC Name[5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine
SMILESCCCCOC[C@@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIInChI=1S/C20H28N2O5S3/c1-2-3-12-27-15-16-6-5-11-22(16)30(25,26)19-8-4-7-18(13-19)29(23,24)20-10-9-17(14-21)28-20/h4,7-10,13,16H,2-3,5-6,11-12,14-15,21H2,1H3/t16-/m0/s1
InChIKeyLXLCVAAXCGSCSW-INIZCTEOSA-N
XLogP3.01
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine (CID 130358520) is [5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine is CCCCOC[C@@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1.
What is the InChIKey of [5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is LXLCVAAXCGSCSW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O5S3/c1-2-3-12-27-15-16-6-5-11-22(16)30(25,26)19-8-4-7-18(13-19)29(23,24)20-10-9-17(14-21)28-20/h4,7-10,13,16H,2-3,5-6,11-12,14-15,21H2,1H3/t16-/m0/s1.
What are the key properties of [5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine?
[5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 472.65 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(2S)-2-(butoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130358520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).