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

C19H19BrN2O7S — CID 43056517

IUPAC(2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(NC(=O)c1ccccc1Br)C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19BrN2O7S/c1-30(27,28)11-10-16(21-18(23)14-7-3-4-8-15(14)20)19(24)29-12-13-6-2-5-9-17(13)22(25)26/h2-9,16H,10-12H2,1H3,(H,21,23)
InChIKeyWAVUGSUMDOLUEZ-UHFFFAOYSA-N
MW499.34 g/mol
LogP2.63
Rot. Bonds9

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

(2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate (PubChem CID 43056517) has the molecular formula C19H19BrN2O7S and a molecular weight of 499.34 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
PubChem CID43056517
Molecular FormulaC19H19BrN2O7S
Molecular Weight499.34 g/mol
Exact Mass498.01
IUPAC Name(2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CCC(NC(=O)c1ccccc1Br)C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19BrN2O7S/c1-30(27,28)11-10-16(21-18(23)14-7-3-4-8-15(14)20)19(24)29-12-13-6-2-5-9-17(13)22(25)26/h2-9,16H,10-12H2,1H3,(H,21,23)
InChIKeyWAVUGSUMDOLUEZ-UHFFFAOYSA-N
XLogP2.63
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 45355349
ethyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate
CID 42942364
(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-bromo-N-[(2R)-1-(cyclopentylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 29206363
methyl (2S)-4-methylsulfonyl-2-[(4-nitro-2-phenylbenzoyl)amino]butanoate
CID 18392928
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
2-bromo-N-[1-(2,3-dihydro-1H-inden-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 60554820
(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
CID 55316012
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide
CID 103110629
(2-nitrophenyl)methyl 2-methyl-5-methylsulfonylbenzoate
CID 7849226

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The IUPAC name of (2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate (CID 43056517) is (2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate.
What is the SMILES notation for (2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The canonical SMILES for (2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate is CS(=O)(=O)CCC(NC(=O)c1ccccc1Br)C(=O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
The InChIKey is WAVUGSUMDOLUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O7S/c1-30(27,28)11-10-16(21-18(23)14-7-3-4-8-15(14)20)19(24)29-12-13-6-2-5-9-17(13)22(25)26/h2-9,16H,10-12H2,1H3,(H,21,23).
What are the key properties of (2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate?
(2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate has a molecular weight of 499.34 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 2-[(2-bromobenzoyl)amino]-4-methylsulfonylbutanoate is sourced from PubChem (CID 43056517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).