4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide

C12H18N2O5S2 — CID 61409237

IUPAC4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2CO)cc1
InChIInChI=1S/C12H18N2O5S2/c1-13-20(16,17)11-4-6-12(7-5-11)21(18,19)14-8-2-3-10(14)9-15/h4-7,10,13,15H,2-3,8-9H2,1H3
InChIKeyKXEYHWRKCBLROG-UHFFFAOYSA-N
MW334.42 g/mol
LogP-0.26
Rot. Bonds5

About 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide

4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide (PubChem CID 61409237) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
PubChem CID61409237
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2CO)cc1
InChIInChI=1S/C12H18N2O5S2/c1-13-20(16,17)11-4-6-12(7-5-11)21(18,19)14-8-2-3-10(14)9-15/h4-7,10,13,15H,2-3,8-9H2,1H3
InChIKeyKXEYHWRKCBLROG-UHFFFAOYSA-N
XLogP-0.26
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol;ethane
CID 143517096
[1-(4-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3294316
[(2S)-1-[4-(bromomethyl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 107858899
[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 43574420
[(2S)-1-(4-propoxyphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79028252
[1-(4-bromophenyl)sulfonylazepan-2-yl]methanol
CID 116636618
[1-[4-(2-methylpropoxy)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 61408929
[1-[3-[1-(methylamino)ethyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 61409691
2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]ethanethioamide
CID 79185925
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358
[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409059
[1-(4-bromo-3-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409204

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide?
The IUPAC name of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide (CID 61409237) is 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2CO)cc1.
What is the InChIKey of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide?
The InChIKey is KXEYHWRKCBLROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-13-20(16,17)11-4-6-12(7-5-11)21(18,19)14-8-2-3-10(14)9-15/h4-7,10,13,15H,2-3,8-9H2,1H3.
What are the key properties of 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide?
4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide has a molecular weight of 334.42 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 61409237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).