3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide

C17H24N2O5S — CID 99784244

IUPAC3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CC[C@](C)(CO)C2)c1
InChIInChI=1S/C17H24N2O5S/c1-13(21)14-4-3-5-15(10-14)25(23,24)18-8-6-16(22)19-9-7-17(2,11-19)12-20/h3-5,10,18,20H,6-9,11-12H2,1-2H3/t17-/m0/s1
InChIKeyOQWGBZCEXRTIEL-KRWDZBQOSA-N
MW368.46 g/mol
LogP0.79
Rot. Bonds7

About 3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide

3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 99784244) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID99784244
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CC[C@](C)(CO)C2)c1
InChIInChI=1S/C17H24N2O5S/c1-13(21)14-4-3-5-15(10-14)25(23,24)18-8-6-16(22)19-9-7-17(2,11-19)12-20/h3-5,10,18,20H,6-9,11-12H2,1-2H3/t17-/m0/s1
InChIKeyOQWGBZCEXRTIEL-KRWDZBQOSA-N
XLogP0.79
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 78774480
3-acetyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 51149463
3-methyl-1-[3-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256637
3-acetyl-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501553
3-bromo-N-[3-(2,2-dimethylmorpholin-4-yl)-3-oxopropyl]benzenesulfonamide
CID 55657452
3-acetyl-N-[2-(methanesulfonamido)ethyl]benzenesulfonamide
CID 43420736
3-acetyl-N-(2-aminoethyl)benzenesulfonamide;hydrochloride
CID 119960312
3-acetyl-N-[(1-cyclopropylcyclopropyl)methyl]benzenesulfonamide
CID 103838022
N-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3-bromobenzenesulfonamide
CID 31541405
3-[(3-acetylphenyl)sulfonylamino]-N-(2-methyl-2-phenylpropyl)propanamide
CID 46414513
3-[(3-acetylphenyl)sulfonylamino]-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]propanamide
CID 46467072
3-acetyl-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 110787259

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 99784244) is 3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CC[C@](C)(CO)C2)c1.
What is the InChIKey of 3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is OQWGBZCEXRTIEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-13(21)14-4-3-5-15(10-14)25(23,24)18-8-6-16(22)19-9-7-17(2,11-19)12-20/h3-5,10,18,20H,6-9,11-12H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 368.46 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[3-[(3S)-3-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 99784244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).