bromobenzene;(sulfonylamino) 2-phenylbutanoate

C16H16BrNO4S — CID 175014410

IUPACbromobenzene;(sulfonylamino) 2-phenylbutanoate
SMILESBrc1ccccc1.CCC(C(=O)ON=S(=O)=O)c1ccccc1
InChIInChI=1S/C10H11NO4S.C6H5Br/c1-2-9(8-6-4-3-5-7-8)10(12)15-11-16(13)14;7-6-4-2-1-3-5-6/h3-7,9H,2H2,1H3;1-5H
InChIKeyPGNRMHQDMFJYNT-UHFFFAOYSA-N
MW398.28 g/mol
LogP4.15
Rot. Bonds4

About bromobenzene;(sulfonylamino) 2-phenylbutanoate

bromobenzene;(sulfonylamino) 2-phenylbutanoate (PubChem CID 175014410) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is bromobenzene;(sulfonylamino) 2-phenylbutanoate.

Molecular Properties

Compound Namebromobenzene;(sulfonylamino) 2-phenylbutanoate
PubChem CID175014410
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Namebromobenzene;(sulfonylamino) 2-phenylbutanoate
SMILESBrc1ccccc1.CCC(C(=O)ON=S(=O)=O)c1ccccc1
InChIInChI=1S/C10H11NO4S.C6H5Br/c1-2-9(8-6-4-3-5-7-8)10(12)15-11-16(13)14;7-6-4-2-1-3-5-6/h3-7,9H,2H2,1H3;1-5H
InChIKeyPGNRMHQDMFJYNT-UHFFFAOYSA-N
XLogP4.15
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bromobenzene;(sulfonylamino) 2-phenylbutanoate 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

aminomethyl 2-phenylbutanoate
CID 175260963
amino 2-phenylbutanoate
CID 21430295
(2R)-2-phenylbutanamide
CID 139147476
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
propan-2-yl (2R)-2-phenylbutanoate
CID 15006686
carbonochloridoyl 2-phenylbutanoate
CID 88710388
ethenyl 2-phenylbutanoate
CID 10932238
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753833
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
CID 18207921
[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2359880
nitro 2-phenylbutanoate
CID 69413805

Frequently Asked Questions

What is the IUPAC name of bromobenzene;(sulfonylamino) 2-phenylbutanoate?
The IUPAC name of bromobenzene;(sulfonylamino) 2-phenylbutanoate (CID 175014410) is bromobenzene;(sulfonylamino) 2-phenylbutanoate.
What is the SMILES notation for bromobenzene;(sulfonylamino) 2-phenylbutanoate?
The canonical SMILES for bromobenzene;(sulfonylamino) 2-phenylbutanoate is Brc1ccccc1.CCC(C(=O)ON=S(=O)=O)c1ccccc1.
What is the InChIKey of bromobenzene;(sulfonylamino) 2-phenylbutanoate?
The InChIKey is PGNRMHQDMFJYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S.C6H5Br/c1-2-9(8-6-4-3-5-7-8)10(12)15-11-16(13)14;7-6-4-2-1-3-5-6/h3-7,9H,2H2,1H3;1-5H.
What are the key properties of bromobenzene;(sulfonylamino) 2-phenylbutanoate?
bromobenzene;(sulfonylamino) 2-phenylbutanoate has a molecular weight of 398.28 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;(sulfonylamino) 2-phenylbutanoate is sourced from PubChem (CID 175014410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).