propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate

C17H17BrINO4S — CID 50891296

IUPACpropan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate
SMILESCC(C)OC(=O)CN(c1cccc(I)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrINO4S/c1-12(2)24-17(21)11-20(15-5-3-4-14(19)10-15)25(22,23)16-8-6-13(18)7-9-16/h3-10,12H,11H2,1-2H3
InChIKeyGCDNTFVZDSHRJU-UHFFFAOYSA-N
MW538.20 g/mol
LogP4.20
Rot. Bonds6

About propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate

propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate (PubChem CID 50891296) has the molecular formula C17H17BrINO4S and a molecular weight of 538.20 g/mol. Its IUPAC name is propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate
PubChem CID50891296
Molecular FormulaC17H17BrINO4S
Molecular Weight538.20 g/mol
Exact Mass536.91
IUPAC Namepropan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate
SMILESCC(C)OC(=O)CN(c1cccc(I)c1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrINO4S/c1-12(2)24-17(21)11-20(15-5-3-4-14(19)10-15)25(22,23)16-8-6-13(18)7-9-16/h3-10,12H,11H2,1-2H3
InChIKeyGCDNTFVZDSHRJU-UHFFFAOYSA-N
XLogP4.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.20
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-(N-(4-chlorophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891301
propan-2-yl 2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 50890983
propan-2-yl 2-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)acetate
CID 50890735
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2,4,6-trimethylanilino)acetate
CID 50891915
propan-2-yl 2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890197
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-2-methylanilino)acetate
CID 50889568
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-iodoanilino)acetate
CID 50891171
2-(3-iodo-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 50891255
2-(3-iodo-N-(4-methylphenyl)sulfonylanilino)acetyl chloride
CID 50891265
propan-2-yl 2-(3-methyl-N-(3-nitrophenyl)sulfonylanilino)acetate
CID 50889976
ethyl 2-(N-(4-bromophenyl)sulfonyl-4-iodoanilino)acetate
CID 50891070
2-(3-bromo-N-(4-bromophenyl)sulfonylanilino)acetyl chloride
CID 50890911

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate?
The IUPAC name of propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate (CID 50891296) is propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate.
What is the SMILES notation for propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate?
The canonical SMILES for propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate is CC(C)OC(=O)CN(c1cccc(I)c1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate?
The InChIKey is GCDNTFVZDSHRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrINO4S/c1-12(2)24-17(21)11-20(15-5-3-4-14(19)10-15)25(22,23)16-8-6-13(18)7-9-16/h3-10,12H,11H2,1-2H3.
What are the key properties of propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate?
propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate has a molecular weight of 538.20 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(N-(4-bromophenyl)sulfonyl-3-iodoanilino)acetate is sourced from PubChem (CID 50891296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).