ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate

C14H18BrNO5S — CID 42942364

IUPACethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCCOC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccccc1Br
InChIInChI=1S/C14H18BrNO5S/c1-3-21-14(18)12(8-9-22(2,19)20)16-13(17)10-6-4-5-7-11(10)15/h4-7,12H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyKOIZVVSCKREUIU-UHFFFAOYSA-N
MW392.27 g/mol
LogP1.55
Rot. Bonds7

About ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate

ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate (PubChem CID 42942364) has the molecular formula C14H18BrNO5S and a molecular weight of 392.27 g/mol. Its IUPAC name is ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
PubChem CID42942364
Molecular FormulaC14H18BrNO5S
Molecular Weight392.27 g/mol
Exact Mass391.01
IUPAC Nameethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCCOC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccccc1Br
InChIInChI=1S/C14H18BrNO5S/c1-3-21-14(18)12(8-9-22(2,19)20)16-13(17)10-6-4-5-7-11(10)15/h4-7,12H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyKOIZVVSCKREUIU-UHFFFAOYSA-N
XLogP1.55
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 45355349
(4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 45355350
[1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 24501013
(2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 43056517
2-bromo-N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 29206363
(3S)-3-[[2-(2-aminophenyl)benzoyl]amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89178882
2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 55447239
(3S)-4-ethoxy-4-oxo-3-[(2-phenylbenzoyl)amino]butane-1-sulfonic acid
CID 87371804
(3S)-3-[(2-butylbenzoyl)amino]-4-ethoxy-4-oxobutane-1-sulfonic acid
CID 89123469
ethyl (2R)-2-acetamido-4-methylsulfonylbutanoate
CID 124671880
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
CID 59948443
2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 60554820

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The IUPAC name of ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate (CID 42942364) is ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The canonical SMILES for ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate is CCOC(=O)C(CCS(C)(=O)=O)NC(=O)c1ccccc1Br.
What is the InChIKey of ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The InChIKey is KOIZVVSCKREUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5S/c1-3-21-14(18)12(8-9-22(2,19)20)16-13(17)10-6-4-5-7-11(10)15/h4-7,12H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate has a molecular weight of 392.27 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 42942364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).