(4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate

C19H19BrClNO5S — CID 45355350

IUPAC(4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(NC(=O)c1ccccc1Br)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C19H19BrClNO5S/c1-28(25,26)11-10-17(22-18(23)15-4-2-3-5-16(15)20)19(24)27-12-13-6-8-14(21)9-7-13/h2-9,17H,10-12H2,1H3,(H,22,23)
InChIKeyIXEFYVSBHOFNCL-UHFFFAOYSA-N
MW488.79 g/mol
LogP3.38
Rot. Bonds8

About (4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate

(4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate (PubChem CID 45355350) has the molecular formula C19H19BrClNO5S and a molecular weight of 488.79 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
PubChem CID45355350
Molecular FormulaC19H19BrClNO5S
Molecular Weight488.79 g/mol
Exact Mass486.99
IUPAC Name(4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(NC(=O)c1ccccc1Br)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C19H19BrClNO5S/c1-28(25,26)11-10-17(22-18(23)15-4-2-3-5-16(15)20)19(24)27-12-13-6-8-14(21)9-7-13/h2-9,17H,10-12H2,1H3,(H,22,23)
InChIKeyIXEFYVSBHOFNCL-UHFFFAOYSA-N
XLogP3.38
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.79
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 45355349
ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 42942364
(2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 43056517
[1-(ethylamino)-1-oxopropan-2-yl] 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 24501013
2-bromo-N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 29206363
(4-chlorophenyl)methyl 2-bromobenzoate
CID 962049
2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 60554820
2-bromo-N-[1-[2-(N-methylanilino)ethylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 55447239
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
benzyl (2S)-2-amino-4-methylsulfonylbutanoate
CID 22869170
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-4-methylsulfonylbutanoate
CID 59948443

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The IUPAC name of (4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate (CID 45355350) is (4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The canonical SMILES for (4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate is CS(=O)(=O)CCC(NC(=O)c1ccccc1Br)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The InChIKey is IXEFYVSBHOFNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClNO5S/c1-28(25,26)11-10-17(22-18(23)15-4-2-3-5-16(15)20)19(24)27-12-13-6-8-14(21)9-7-13/h2-9,17H,10-12H2,1H3,(H,22,23).
What are the key properties of (4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
(4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate has a molecular weight of 488.79 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 45355350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).