[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate

C18H18BrNO6S — CID 53241382

IUPAC[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate
SMILESCC(C)(C)OC(=O)N(OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C18H18BrNO6S/c1-18(2,3)25-17(22)20(26-16(21)13-9-5-4-6-10-13)27(23,24)15-12-8-7-11-14(15)19/h4-12H,1-3H3
InChIKeyGXNQBDZDGDYJBI-UHFFFAOYSA-N
MW456.31 g/mol
LogP4.15
Rot. Bonds3

About [(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate

[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate (PubChem CID 53241382) has the molecular formula C18H18BrNO6S and a molecular weight of 456.31 g/mol. Its IUPAC name is [(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate.

Molecular Properties

Compound Name[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate
PubChem CID53241382
Molecular FormulaC18H18BrNO6S
Molecular Weight456.31 g/mol
Exact Mass455.00
IUPAC Name[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate
SMILESCC(C)(C)OC(=O)N(OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C18H18BrNO6S/c1-18(2,3)25-17(22)20(26-16(21)13-9-5-4-6-10-13)27(23,24)15-12-8-7-11-14(15)19/h4-12H,1-3H3
InChIKeyGXNQBDZDGDYJBI-UHFFFAOYSA-N
XLogP4.15
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,2-dimethylpropanoate
CID 53241185
methyl 3-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 59159623
[(2-chlorophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2-methylpropanoate
CID 53241187
CID 162139404
CID 162139404
cyclopropyl N-(2-bromophenyl)sulfonyl-N-tert-butylcarbamate
CID 90776107
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
1-[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
CID 123159947
[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonylphenyl)sulfonylamino] piperazine-1-carboxylate
CID 87312161
tert-butyl N-benzoyl-N-propan-2-ylcarbamate
CID 122205870
[tert-butyl(nitroso)amino] benzoate
CID 86098662
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzoate
CID 137320760
[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate
CID 155255342

Frequently Asked Questions

What is the IUPAC name of [(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate?
The IUPAC name of [(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate (CID 53241382) is [(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate.
What is the SMILES notation for [(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate?
The canonical SMILES for [(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate is CC(C)(C)OC(=O)N(OC(=O)c1ccccc1)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of [(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate?
The InChIKey is GXNQBDZDGDYJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO6S/c1-18(2,3)25-17(22)20(26-16(21)13-9-5-4-6-10-13)27(23,24)15-12-8-7-11-14(15)19/h4-12H,1-3H3.
What are the key properties of [(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate?
[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate has a molecular weight of 456.31 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate is sourced from PubChem (CID 53241382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).