4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

C14H23N3O3S — CID 106052280

IUPAC4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCNCCOc1ccc(S(=O)(=O)NC2CCN(C)C2)cc1
InChIInChI=1S/C14H23N3O3S/c1-15-8-10-20-13-3-5-14(6-4-13)21(18,19)16-12-7-9-17(2)11-12/h3-6,12,15-16H,7-11H2,1-2H3
InChIKeyGIVLTSQCPWHRCH-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.27
Rot. Bonds7

About 4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (PubChem CID 106052280) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
PubChem CID106052280
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCNCCOc1ccc(S(=O)(=O)NC2CCN(C)C2)cc1
InChIInChI=1S/C14H23N3O3S/c1-15-8-10-20-13-3-5-14(6-4-13)21(18,19)16-12-7-9-17(2)11-12/h3-6,12,15-16H,7-11H2,1-2H3
InChIKeyGIVLTSQCPWHRCH-UHFFFAOYSA-N
XLogP0.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949736
4-[1-(methylamino)ethyl]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61465032
4-(2,2-difluoroethoxy)-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 75477000
4-(methanesulfonamido)-N-[(3R)-1-methylpyrrolidin-3-yl]benzenesulfonamide
CID 166308941
4-fluoro-3-(methylaminomethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 106052530
4-(1-hydroxyethyl)-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 61465004
4-[2-(methylamino)ethoxy]-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076129
4-(aminomethyl)-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 61222384
2-[4-[(1-methylpyrrolidin-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79186151
N-(1-methylpiperidin-4-yl)-4-propan-2-yloxybenzenesulfonamide
CID 110736348
4-ethoxy-N-(1-ethylpiperidin-4-yl)benzenesulfonamide
CID 22772564
4-fluoro-N-[1-(2-phenoxyethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 71456782

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (CID 106052280) is 4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is CNCCOc1ccc(S(=O)(=O)NC2CCN(C)C2)cc1.
What is the InChIKey of 4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is GIVLTSQCPWHRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-15-8-10-20-13-3-5-14(6-4-13)21(18,19)16-12-7-9-17(2)11-12/h3-6,12,15-16H,7-11H2,1-2H3.
What are the key properties of 4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylamino)ethoxy]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106052280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).