2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride

C15H22BrClN2O3S — CID 119651498

IUPAC2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCNCC1CCCN1C(=O)CS(=O)(=O)Cc1ccc(Br)cc1.Cl
InChIInChI=1S/C15H21BrN2O3S.ClH/c1-17-9-14-3-2-8-18(14)15(19)11-22(20,21)10-12-4-6-13(16)7-5-12;/h4-7,14,17H,2-3,8-11H2,1H3;1H
InChIKeyKCBXQZVUDNABHH-UHFFFAOYSA-N
MW425.78 g/mol
LogP2.00
Rot. Bonds6

About 2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride

2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 119651498) has the molecular formula C15H22BrClN2O3S and a molecular weight of 425.78 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID119651498
Molecular FormulaC15H22BrClN2O3S
Molecular Weight425.78 g/mol
Exact Mass424.02
IUPAC Name2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCNCC1CCCN1C(=O)CS(=O)(=O)Cc1ccc(Br)cc1.Cl
InChIInChI=1S/C15H21BrN2O3S.ClH/c1-17-9-14-3-2-8-18(14)15(19)11-22(20,21)10-12-4-6-13(16)7-5-12;/h4-7,14,17H,2-3,8-11H2,1H3;1H
InChIKeyKCBXQZVUDNABHH-UHFFFAOYSA-N
XLogP2.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.78
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650430
3-(4-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651279
2-(4-bromophenyl)-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63249383
2-[(4-bromophenyl)methylsulfonyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119492699
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119650673
(5-chlorofuran-2-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651425
2-(3-bromophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81485186
4-(4-bromophenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119649863
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 119649061
3-(4-chlorophenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119649112
[4-(difluoromethylsulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652178
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 81484038

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride (CID 119651498) is 2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride is CNCC1CCCN1C(=O)CS(=O)(=O)Cc1ccc(Br)cc1.Cl.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is KCBXQZVUDNABHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S.ClH/c1-17-9-14-3-2-8-18(14)15(19)11-22(20,21)10-12-4-6-13(16)7-5-12;/h4-7,14,17H,2-3,8-11H2,1H3;1H.
What are the key properties of 2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride?
2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 425.78 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfonyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119651498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).