N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide

C19H31N3O3S — CID 119649553

IUPACN,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCCC2CNC)cc1
InChIInChI=1S/C19H31N3O3S/c1-4-21(5-2)26(24,25)18-11-8-16(9-12-18)10-13-19(23)22-14-6-7-17(22)15-20-3/h8-9,11-12,17,20H,4-7,10,13-15H2,1-3H3
InChIKeySLPUSJLJGOGIOL-UHFFFAOYSA-N
MW381.54 g/mol
LogP1.86
Rot. Bonds9

About N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide

N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 119649553) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID119649553
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC NameN,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCCC2CNC)cc1
InChIInChI=1S/C19H31N3O3S/c1-4-21(5-2)26(24,25)18-11-8-16(9-12-18)10-13-19(23)22-14-6-7-17(22)15-20-3/h8-9,11-12,17,20H,4-7,10,13-15H2,1-3H3
InChIKeySLPUSJLJGOGIOL-UHFFFAOYSA-N
XLogP1.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 119648734
(2S)-1-[3-[4-(diethylsulfamoyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119365115
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038
3-(4-chlorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649112
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
N,N-diethyl-4-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide;hydrochloride
CID 119489192
3-[4-(difluoromethoxy)phenyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119651072
N,N-diethyl-4-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 134008436
3-(3,4-dimethoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651867
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 81483955
3-(3-bromo-4-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119649683
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 81483957

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 119649553) is N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(CCC(=O)N2CCCC2CNC)cc1.
What is the InChIKey of N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is SLPUSJLJGOGIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-4-21(5-2)26(24,25)18-11-8-16(9-12-18)10-13-19(23)22-14-6-7-17(22)15-20-3/h8-9,11-12,17,20H,4-7,10,13-15H2,1-3H3.
What are the key properties of N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide?
N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 381.54 g/mol, XLogP of 1.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 119649553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).