N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide

C15H23N3O3S — CID 120810189

IUPACN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCC(C)(CN)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H23N3O3S/c1-15(11-16)8-9-18(12-15)14(19)10-17(2)22(20,21)13-6-4-3-5-7-13/h3-7H,8-12,16H2,1-2H3
InChIKeyLLQSQDDLLZZTBJ-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.50
Rot. Bonds5

About N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide

N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide (PubChem CID 120810189) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
PubChem CID120810189
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCN(CC(=O)N1CCC(C)(CN)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H23N3O3S/c1-15(11-16)8-9-18(12-15)14(19)10-17(2)22(20,21)13-6-4-3-5-7-13/h3-7H,8-12,16H2,1-2H3
InChIKeyLLQSQDDLLZZTBJ-UHFFFAOYSA-N
XLogP0.50
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide (CID 120810189) is N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide is CN(CC(=O)N1CCC(C)(CN)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The InChIKey is LLQSQDDLLZZTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(11-16)8-9-18(12-15)14(19)10-17(2)22(20,21)13-6-4-3-5-7-13/h3-7H,8-12,16H2,1-2H3.
What are the key properties of N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide has a molecular weight of 325.43 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 120810189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).