3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

C14H22N2O4S2 — CID 119977092

IUPAC3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESCCS(=O)(=O)c1cccc(S(=O)(=O)NCCC2CCNC2)c1
InChIInChI=1S/C14H22N2O4S2/c1-2-21(17,18)13-4-3-5-14(10-13)22(19,20)16-9-7-12-6-8-15-11-12/h3-5,10,12,15-16H,2,6-9,11H2,1H3
InChIKeyQVLLELSHQDCVPK-UHFFFAOYSA-N
MW346.47 g/mol
LogP0.76
Rot. Bonds7

About 3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide

3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (PubChem CID 119977092) has the molecular formula C14H22N2O4S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
PubChem CID119977092
Molecular FormulaC14H22N2O4S2
Molecular Weight346.47 g/mol
Exact Mass346.10
IUPAC Name3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
SMILESCCS(=O)(=O)c1cccc(S(=O)(=O)NCCC2CCNC2)c1
InChIInChI=1S/C14H22N2O4S2/c1-2-21(17,18)13-4-3-5-14(10-13)22(19,20)16-9-7-12-6-8-15-11-12/h3-5,10,12,15-16H,2,6-9,11H2,1H3
InChIKeyQVLLELSHQDCVPK-UHFFFAOYSA-N
XLogP0.76
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 60895184
4-bromo-3-methyl-N-[2-[(3S)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 98571467
N-[2-(2-pyrrolidin-3-ylethylsulfamoyl)ethyl]benzenesulfonamide
CID 119977448
3-(2-methoxyethylsulfamoyl)-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119533516
3-bromo-4-fluoro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977436
3-fluoro-4-(methanesulfonamido)-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977160
3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977238
4-(2-methylbutan-2-yl)-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977232
4-chloro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119976932
2-methyl-1,3-dioxo-N-(2-pyrrolidin-3-ylethyl)isoindole-5-sulfonamide;hydrochloride
CID 119977325
3-bromo-4-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119976896
N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119979230

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide (CID 119977092) is 3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is CCS(=O)(=O)c1cccc(S(=O)(=O)NCCC2CCNC2)c1.
What is the InChIKey of 3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
The InChIKey is QVLLELSHQDCVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S2/c1-2-21(17,18)13-4-3-5-14(10-13)22(19,20)16-9-7-12-6-8-15-11-12/h3-5,10,12,15-16H,2,6-9,11H2,1H3.
What are the key properties of 3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide?
3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide has a molecular weight of 346.47 g/mol, XLogP of 0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 119977092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).