methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate

C19H21BrN2O7S — CID 11733815

IUPACmethyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)N(CCBr)S(=O)(=O)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21BrN2O7S/c1-14(19(23)28-2)21(11-10-20)30(26,27)18-9-8-16(12-17(18)22(24)25)29-13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyBCFGRDHNDVBUIW-CQSZACIVSA-N
MW501.36 g/mol
LogP3.12
Rot. Bonds10

About methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate

methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate (PubChem CID 11733815) has the molecular formula C19H21BrN2O7S and a molecular weight of 501.36 g/mol. Its IUPAC name is methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate
PubChem CID11733815
Molecular FormulaC19H21BrN2O7S
Molecular Weight501.36 g/mol
Exact Mass500.03
IUPAC Namemethyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)N(CCBr)S(=O)(=O)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21BrN2O7S/c1-14(19(23)28-2)21(11-10-20)30(26,27)18-9-8-16(12-17(18)22(24)25)29-13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3/t14-/m1/s1
InChIKeyBCFGRDHNDVBUIW-CQSZACIVSA-N
XLogP3.12
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
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benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 59537074
2-nitro-4-phenylmethoxybenzoic acid
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methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate
CID 161269575
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
CID 23001642
tert-butyl (2S)-2-[[(2S)-2-[4-bromobutyl-(2-nitrophenyl)sulfonylamino]propanoyl]oxyamino]propanoate
CID 59537069
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol
CID 158354163
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
methyl (2R,3R)-3-[(4-methoxy-2-nitrophenyl)sulfonylamino]-2-methyl-3-phenylpropanoate
CID 96527787

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate (CID 11733815) is methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate is COC(=O)[C@@H](C)N(CCBr)S(=O)(=O)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate?
The InChIKey is BCFGRDHNDVBUIW-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21BrN2O7S/c1-14(19(23)28-2)21(11-10-20)30(26,27)18-9-8-16(12-17(18)22(24)25)29-13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate?
methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate has a molecular weight of 501.36 g/mol, XLogP of 3.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 11733815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).