(4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate

C10H11BrClNO4S — CID 90928304

IUPAC(4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C10H11BrClNO4S/c11-7-3-4-9(8(12)6-7)18(15,16)17-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H2,13,14)
InChIKeyOVZDGHQKPPINFA-UHFFFAOYSA-N
MW356.63 g/mol
LogP2.07
Rot. Bonds6

About (4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate

(4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate (PubChem CID 90928304) has the molecular formula C10H11BrClNO4S and a molecular weight of 356.63 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate
PubChem CID90928304
Molecular FormulaC10H11BrClNO4S
Molecular Weight356.63 g/mol
Exact Mass354.93
IUPAC Name(4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate
SMILESNC(=O)CCCOS(=O)(=O)c1ccc(Br)cc1Cl
InChIInChI=1S/C10H11BrClNO4S/c11-7-3-4-9(8(12)6-7)18(15,16)17-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H2,13,14)
InChIKeyOVZDGHQKPPINFA-UHFFFAOYSA-N
XLogP2.07
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.63
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-amino-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 28829198
3-(4-bromo-2-chloroanilino)propanamide
CID 43347354
4-amino-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084164
(4-propanoylphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 26948472
ethyl 2-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]acetate
CID 61012131
4-bromo-2-chloro-1-methylsulfonylbenzene
CID 23093061
methyl 4-[(4-bromo-2-chlorophenyl)sulfonyl-methylamino]butanoate
CID 60715415
2-(5-bromo-2-chloroanilino)acetamide
CID 62914883
(4-methoxyphenyl) 4-bromo-2-chlorobenzenesulfonate
CID 30325304
methyl 2-[(4-bromo-2-chlorophenyl)sulfonylamino]-3-hydroxypropanoate
CID 43405405
2-[(4-bromo-2-chlorophenyl)sulfonylamino]-N,N-dimethylacetamide
CID 40753294
4-bromo-2-chloro-N-(4-methoxybutyl)benzenesulfonamide
CID 61073372

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate?
The IUPAC name of (4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate (CID 90928304) is (4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate.
What is the SMILES notation for (4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate?
The canonical SMILES for (4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate is NC(=O)CCCOS(=O)(=O)c1ccc(Br)cc1Cl.
What is the InChIKey of (4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate?
The InChIKey is OVZDGHQKPPINFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO4S/c11-7-3-4-9(8(12)6-7)18(15,16)17-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H2,13,14).
What are the key properties of (4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate?
(4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate has a molecular weight of 356.63 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) 4-bromo-2-chlorobenzenesulfonate is sourced from PubChem (CID 90928304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).