N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride

C13H20ClN3O3S — CID 119793520

IUPACN-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)NC1CCN(C(=O)Cc2ccc(N)cc2)C1.Cl
InChIInChI=1S/C13H19N3O3S.ClH/c1-20(18,19)15-12-6-7-16(9-12)13(17)8-10-2-4-11(14)5-3-10;/h2-5,12,15H,6-9,14H2,1H3;1H
InChIKeyZGBNVYSNEYSUKA-UHFFFAOYSA-N
MW333.84 g/mol
LogP0.38
Rot. Bonds4

About N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride

N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride (PubChem CID 119793520) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
PubChem CID119793520
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC NameN-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)NC1CCN(C(=O)Cc2ccc(N)cc2)C1.Cl
InChIInChI=1S/C13H19N3O3S.ClH/c1-20(18,19)15-12-6-7-16(9-12)13(17)8-10-2-4-11(14)5-3-10;/h2-5,12,15H,6-9,14H2,1H3;1H
InChIKeyZGBNVYSNEYSUKA-UHFFFAOYSA-N
XLogP0.38
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(4-phenylphenyl)acetyl]piperidin-3-yl]methanesulfonamide
CID 47029348
N-[[1-[2-(4-aminophenyl)acetyl]piperidin-3-yl]methyl]methanesulfonamide;hydrochloride
CID 119722466
N-[1-(4-aminobenzoyl)piperidin-3-yl]methanesulfonamide
CID 60945770
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
N-[1-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperidin-3-yl]methanesulfonamide
CID 55679023
2-(4-aminophenyl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64568201
2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79174351
N-[1-[2-(4-aminophenyl)acetyl]piperidin-3-yl]butanamide
CID 119761681
N-[1-(2,2-difluoro-3-phenylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154801356
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone
CID 43620094
2-(4-aminophenyl)-1-[3-(3-methylbutoxy)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119789456
N-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 119329196

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride (CID 119793520) is N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride is CS(=O)(=O)NC1CCN(C(=O)Cc2ccc(N)cc2)C1.Cl.
What is the InChIKey of N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
The InChIKey is ZGBNVYSNEYSUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S.ClH/c1-20(18,19)15-12-6-7-16(9-12)13(17)8-10-2-4-11(14)5-3-10;/h2-5,12,15H,6-9,14H2,1H3;1H.
What are the key properties of N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride?
N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride has a molecular weight of 333.84 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 119793520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).