2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

C14H23N3O3S — CID 106052637

IUPAC2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCN(C)C2)c(CCN)c1
InChIInChI=1S/C14H23N3O3S/c1-17-8-6-12(10-17)16-21(18,19)14-4-3-13(20-2)9-11(14)5-7-15/h3-4,9,12,16H,5-8,10,15H2,1-2H3
InChIKeyDQDFQVZUMCKSGJ-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.18
Rot. Bonds6

About 2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (PubChem CID 106052637) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
PubChem CID106052637
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCN(C)C2)c(CCN)c1
InChIInChI=1S/C14H23N3O3S/c1-17-8-6-12(10-17)16-21(18,19)14-4-3-13(20-2)9-11(14)5-7-15/h3-4,9,12,16H,5-8,10,15H2,1-2H3
InChIKeyDQDFQVZUMCKSGJ-UHFFFAOYSA-N
XLogP0.18
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (CID 106052637) is 2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)NC2CCN(C)C2)c(CCN)c1.
What is the InChIKey of 2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is DQDFQVZUMCKSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-17-8-6-12(10-17)16-21(18,19)14-4-3-13(20-2)9-11(14)5-7-15/h3-4,9,12,16H,5-8,10,15H2,1-2H3.
What are the key properties of 2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-4-methoxy-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 106052637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).