ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate

C19H22BrNO4S — CID 142796701

IUPACethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1cccc(Br)c1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H22BrNO4S/c1-2-25-19(22)11-12-21(14-17-9-6-10-18(20)13-17)26(23,24)15-16-7-4-3-5-8-16/h3-10,13H,2,11-12,14-15H2,1H3
InChIKeyJGFYSNFBFAOSNQ-UHFFFAOYSA-N
MW440.36 g/mol
LogP3.73
Rot. Bonds9

About ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate

ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate (PubChem CID 142796701) has the molecular formula C19H22BrNO4S and a molecular weight of 440.36 g/mol. Its IUPAC name is ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate
PubChem CID142796701
Molecular FormulaC19H22BrNO4S
Molecular Weight440.36 g/mol
Exact Mass439.05
IUPAC Nameethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate
SMILESCCOC(=O)CCN(Cc1cccc(Br)c1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C19H22BrNO4S/c1-2-25-19(22)11-12-21(14-17-9-6-10-18(20)13-17)26(23,24)15-16-7-4-3-5-8-16/h3-10,13H,2,11-12,14-15H2,1H3
InChIKeyJGFYSNFBFAOSNQ-UHFFFAOYSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.36
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(4-bromophenyl)methyl-(2-methoxyethylsulfonyl)amino]propanoate
CID 44602037
Methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate
CID 31849447
Methyl 2-[(2-bromophenyl)methyl]-6-butyl-1,1-dioxo-1,2,6-thiadiazocane-4-carboxylate
CID 44602025
ethyl N-(4-bromobenzene-1-sulfonyl)-N-[(4-fluorophenyl)methyl]-beta-alaninate
CID 4581291
ethyl N-(4-bromobenzene-1-sulfonyl)-N-[(2-fluorophenyl)methyl]-beta-alaninate
CID 4639318
Ethyl 3-[benzyl-[(2-bromophenyl)methyl]amino]propanoate
CID 135018552
ethyl N-benzyl-N-(4-bromobenzene-1-sulfonyl)glycinate
CID 3661795
ethyl N-benzyl-N-(4-bromobenzene-1-sulfonyl)-beta-alaninate
CID 5063709
methyl 2-[[4-(4-bromophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379650
Methyl 2-({methyl[(4-bromophenyl)methyl]amino}sulfonyl)acetate
CID 18702043
Ethyl 3-[benzenesulfonyl(benzyl)amino]propanoate
CID 43910627
Methyl 2-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
CID 70847524

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate?
The IUPAC name of ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate (CID 142796701) is ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate?
The canonical SMILES for ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate is CCOC(=O)CCN(Cc1cccc(Br)c1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate?
The InChIKey is JGFYSNFBFAOSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4S/c1-2-25-19(22)11-12-21(14-17-9-6-10-18(20)13-17)26(23,24)15-16-7-4-3-5-8-16/h3-10,13H,2,11-12,14-15H2,1H3.
What are the key properties of ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate?
ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate has a molecular weight of 440.36 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzylsulfonyl-[(3-bromophenyl)methyl]amino]propanoate is sourced from PubChem (CID 142796701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).