1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride

C14H20BrClN2O3S — CID 119485646

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C14H19BrN2O3S.ClH/c15-13-3-1-2-11(6-13)9-21(19,20)10-14(18)17-5-4-12(7-16)8-17;/h1-3,6,12H,4-5,7-10,16H2;1H
InChIKeyAJSAAQLEURZWCB-UHFFFAOYSA-N
MW411.75 g/mol
LogP1.59
Rot. Bonds5

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride (PubChem CID 119485646) has the molecular formula C14H20BrClN2O3S and a molecular weight of 411.75 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride
PubChem CID119485646
Molecular FormulaC14H20BrClN2O3S
Molecular Weight411.75 g/mol
Exact Mass410.01
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride
SMILESCl.NCC1CCN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C1
InChIInChI=1S/C14H19BrN2O3S.ClH/c15-13-3-1-2-11(6-13)9-21(19,20)10-14(18)17-5-4-12(7-16)8-17;/h1-3,6,12H,4-5,7-10,16H2;1H
InChIKeyAJSAAQLEURZWCB-UHFFFAOYSA-N
XLogP1.59
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.75
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
CID 119411771
2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124589919
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 119485534
1-(3-aminopiperidin-1-yl)-2-[(4-bromophenyl)methylsulfonyl]ethanone
CID 119380958
1-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone
CID 60573410
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119485488
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-(3-bromophenyl)cyclopropyl]methanone
CID 124778448
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119574464
2-[(3-bromophenyl)methylsulfonyl]-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 120572042
(3S)-3-[(3R)-3-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3-bromophenyl)pyrrolidin-2-one
CID 124611408

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride (CID 119485646) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride is Cl.NCC1CCN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride?
The InChIKey is AJSAAQLEURZWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S.ClH/c15-13-3-1-2-11(6-13)9-21(19,20)10-14(18)17-5-4-12(7-16)8-17;/h1-3,6,12H,4-5,7-10,16H2;1H.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride has a molecular weight of 411.75 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(3-bromophenyl)methylsulfonyl]ethanone;hydrochloride is sourced from PubChem (CID 119485646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).