3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide

C12H18N2O3S — CID 81259552

IUPAC3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)NCC2CCNC2)c1
InChIInChI=1S/C12H18N2O3S/c1-17-11-3-2-4-12(7-11)18(15,16)14-9-10-5-6-13-8-10/h2-4,7,10,13-14H,5-6,8-9H2,1H3
InChIKeyKQERVRROLOBPQX-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.58
Rot. Bonds5

About 3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide

3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide (PubChem CID 81259552) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
PubChem CID81259552
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)NCC2CCNC2)c1
InChIInChI=1S/C12H18N2O3S/c1-17-11-3-2-4-12(7-11)18(15,16)14-9-10-5-6-13-8-10/h2-4,7,10,13-14H,5-6,8-9H2,1H3
InChIKeyKQERVRROLOBPQX-UHFFFAOYSA-N
XLogP0.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563364
4-methoxy-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968609
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-methoxybenzenesulfonamide
CID 122564179
4-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563394
2-methoxy-5-(pyrrolidin-3-ylmethylsulfamoyl)benzamide;hydrochloride
CID 120721043
2-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720923
4-propoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563620
3-bromo-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968615
4-methoxy-2-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968409
(3S)-3-[(2S)-2-(3-methoxyphenyl)propyl]pyrrolidine
CID 58422845
3-ethylsulfonyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977092
2-fluoro-5-methylsulfonyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80562570

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide (CID 81259552) is 3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide is COc1cccc(S(=O)(=O)NCC2CCNC2)c1.
What is the InChIKey of 3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
The InChIKey is KQERVRROLOBPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-17-11-3-2-4-12(7-11)18(15,16)14-9-10-5-6-13-8-10/h2-4,7,10,13-14H,5-6,8-9H2,1H3.
What are the key properties of 3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide?
3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide has a molecular weight of 270.35 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 81259552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).