phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate

C15H14BrNO4S — CID 38886752

IUPACphenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)Oc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO4S/c1-17(11-15(18)21-13-5-3-2-4-6-13)22(19,20)14-9-7-12(16)8-10-14/h2-10H,11H2,1H3
InChIKeyHEDKHRZYXTZPFO-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.68
Rot. Bonds5

About phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate

phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate (PubChem CID 38886752) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Namephenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
PubChem CID38886752
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC Namephenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)Oc1ccccc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO4S/c1-17(11-15(18)21-13-5-3-2-4-6-13)22(19,20)14-9-7-12(16)8-10-14/h2-10H,11H2,1H3
InChIKeyHEDKHRZYXTZPFO-UHFFFAOYSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650561
3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]-methylamino]propanoic acid
CID 119232770
(4-fluorophenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 24650509
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)acetamide
CID 1281147
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129
2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
propan-2-yl 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]acetate
CID 56543925
(4-propoxyphenyl) 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate
CID 36569460
methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate
CID 46488251
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28544990
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55779481

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate (CID 38886752) is phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)Oc1ccccc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate?
The InChIKey is HEDKHRZYXTZPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-17(11-15(18)21-13-5-3-2-4-6-13)22(19,20)14-9-7-12(16)8-10-14/h2-10H,11H2,1H3.
What are the key properties of phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate?
phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate has a molecular weight of 384.25 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(4-bromophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 38886752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).