[(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol

C17H22N2O5S3 — CID 130358192

IUPAC[(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESCNCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CO)c2)s1
InChIInChI=1S/C17H22N2O5S3/c1-18-11-14-7-8-17(25-14)26(21,22)15-5-2-6-16(10-15)27(23,24)19-9-3-4-13(19)12-20/h2,5-8,10,13,18,20H,3-4,9,11-12H2,1H3/t13-/m0/s1
InChIKeyXANDGSPQUZMXGN-ZDUSSCGKSA-N
MW430.57 g/mol
LogP1.45
Rot. Bonds7

About [(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol

[(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol (PubChem CID 130358192) has the molecular formula C17H22N2O5S3 and a molecular weight of 430.57 g/mol. Its IUPAC name is [(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
PubChem CID130358192
Molecular FormulaC17H22N2O5S3
Molecular Weight430.57 g/mol
Exact Mass430.07
IUPAC Name[(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol
SMILESCNCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CO)c2)s1
InChIInChI=1S/C17H22N2O5S3/c1-18-11-14-7-8-17(25-14)26(21,22)15-5-2-6-16(10-15)27(23,24)19-9-3-4-13(19)12-20/h2,5-8,10,13,18,20H,3-4,9,11-12H2,1H3/t13-/m0/s1
InChIKeyXANDGSPQUZMXGN-ZDUSSCGKSA-N
XLogP1.45
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 175606970
[1-[3-[1-(methylamino)ethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 61409691
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3809437
1-[3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 79028773
1-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 66260795
5-[3-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]sulfonylphenyl]sulfonylthiophene-2-carbonitrile
CID 130344919
(2S)-2-(phenylmethoxymethyl)-1-(3-thiophen-2-ylsulfonylphenyl)sulfonylpyrrolidine
CID 150243178
1-[3-[(2R)-2-(hydroxymethyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 75400479
4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
CID 61409237
1-[1-(5-ethylthiophen-2-yl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119991256
[1-[3-(aminomethyl)phenyl]sulfonylazepan-2-yl]methanol
CID 116634411
2-ethyl-1-(3-methylphenyl)sulfonylpyrrolidine
CID 110604689

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol (CID 130358192) is [(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol is CNCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3CO)c2)s1.
What is the InChIKey of [(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is XANDGSPQUZMXGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O5S3/c1-18-11-14-7-8-17(25-14)26(21,22)15-5-2-6-16(10-15)27(23,24)19-9-3-4-13(19)12-20/h2,5-8,10,13,18,20H,3-4,9,11-12H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol?
[(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 430.57 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-[5-(methylaminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 130358192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).