(2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate

C16H12BrClN2O4S — CID 24663805

IUPAC(2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)Oc1ccc(Cl)cc1Br)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H12BrClN2O4S/c1-20(25(22,23)13-5-2-11(9-19)3-6-13)10-16(21)24-15-7-4-12(18)8-14(15)17/h2-8H,10H2,1H3
InChIKeyNMDZSGSYOAGLSE-UHFFFAOYSA-N
MW443.71 g/mol
LogP3.20
Rot. Bonds5

About (2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate

(2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate (PubChem CID 24663805) has the molecular formula C16H12BrClN2O4S and a molecular weight of 443.71 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
PubChem CID24663805
Molecular FormulaC16H12BrClN2O4S
Molecular Weight443.71 g/mol
Exact Mass441.94
IUPAC Name(2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)Oc1ccc(Cl)cc1Br)S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H12BrClN2O4S/c1-20(25(22,23)13-5-2-11(9-19)3-6-13)10-16(21)24-15-7-4-12(18)8-14(15)17/h2-8H,10H2,1H3
InChIKeyNMDZSGSYOAGLSE-UHFFFAOYSA-N
XLogP3.20
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.71
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-cyanophenyl)sulfonyl-methylamino]-N-(3,5-dichlorophenyl)acetamide
CID 31763987
(2-bromo-3-pyridinyl) 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 60581225
cyclohexyl 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate
CID 24662229
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 24664138
methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
CID 80704406
(5-chloro-2-methoxyphenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 46617678
(4-cyanophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 7870968
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylacetamide
CID 55685943
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 33116898
N-(5-chloro-2-methoxyphenyl)-2-[methyl-(4-propan-2-ylphenyl)sulfonylamino]acetamide
CID 26941979
N-[2-(azepan-1-yl)-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 31700565
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 32925814

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate (CID 24663805) is (2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)Oc1ccc(Cl)cc1Br)S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of (2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate?
The InChIKey is NMDZSGSYOAGLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O4S/c1-20(25(22,23)13-5-2-11(9-19)3-6-13)10-16(21)24-15-7-4-12(18)8-14(15)17/h2-8H,10H2,1H3.
What are the key properties of (2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate?
(2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate has a molecular weight of 443.71 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl) 2-[(4-cyanophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 24663805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).