N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide

C14H20ClN3O3S — CID 119485391

IUPACN-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC(CN)C1
InChIInChI=1S/C14H20ClN3O3S/c1-10(14(19)18-7-6-11(8-16)9-18)17-22(20,21)13-4-2-12(15)3-5-13/h2-5,10-11,17H,6-9,16H2,1H3
InChIKeyLMXALYOJEBLXGM-UHFFFAOYSA-N
MW345.85 g/mol
LogP0.81
Rot. Bonds5

About N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide

N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide (PubChem CID 119485391) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
PubChem CID119485391
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC NameN-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC(CN)C1
InChIInChI=1S/C14H20ClN3O3S/c1-10(14(19)18-7-6-11(8-16)9-18)17-22(20,21)13-4-2-12(15)3-5-13/h2-5,10-11,17H,6-9,16H2,1H3
InChIKeyLMXALYOJEBLXGM-UHFFFAOYSA-N
XLogP0.81
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119519000
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 119486329
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide
CID 119632871
4-chloro-N-[(2S)-1-[3-(methanesulfonamido)piperidin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 55940381
4-chloro-N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95234190
4-chloro-N-[(2S)-1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-1-oxopropan-2-yl]benzenesulfonamide
CID 56511808
4-chloro-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzenesulfonamide
CID 2955346
N-[3-(aminomethyl)cyclobutyl]-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 154872445
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfonylethanone
CID 124612046
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119486980
(2S)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfonyl-2-methylpropan-1-one
CID 124611502
(2S)-1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)sulfonyl-2-methylpropan-1-one
CID 125145951

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide (CID 119485391) is N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide is CC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N1CCC(CN)C1.
What is the InChIKey of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide?
The InChIKey is LMXALYOJEBLXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3S/c1-10(14(19)18-7-6-11(8-16)9-18)17-22(20,21)13-4-2-12(15)3-5-13/h2-5,10-11,17H,6-9,16H2,1H3.
What are the key properties of N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide?
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide has a molecular weight of 345.85 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 119485391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).