2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide

C11H15BrFN3O3S — CID 116529654

IUPAC2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C11H15BrFN3O3S/c1-15(2)11(17)6-16(3)20(18,19)10-5-9(14)7(12)4-8(10)13/h4-5H,6,14H2,1-3H3
InChIKeyPAEQWKQSRUBZFC-UHFFFAOYSA-N
MW368.23 g/mol
LogP0.88
Rot. Bonds4

About 2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide

2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide (PubChem CID 116529654) has the molecular formula C11H15BrFN3O3S and a molecular weight of 368.23 g/mol. Its IUPAC name is 2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
PubChem CID116529654
Molecular FormulaC11H15BrFN3O3S
Molecular Weight368.23 g/mol
Exact Mass367.00
IUPAC Name2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(C)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C11H15BrFN3O3S/c1-15(2)11(17)6-16(3)20(18,19)10-5-9(14)7(12)4-8(10)13/h4-5H,6,14H2,1-3H3
InChIKeyPAEQWKQSRUBZFC-UHFFFAOYSA-N
XLogP0.88
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-2-bromo-5-chlorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 62955656
5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102990980
5-amino-4-bromo-2-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 116530173
5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116530121
2-[(5-amino-4-bromo-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 114625351
5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 116529864
5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 116529919
2-[(5-amino-2,4-difluorophenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 43575899
5-amino-2-fluoro-N,4-dimethyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79850611
2-[(3-amino-1-methylpyrazol-4-yl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 60808134
2-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 31777079
1-(5-amino-4-bromo-2-fluorophenyl)sulfonyl-3-propan-2-ylurea
CID 116646379

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide (CID 116529654) is 2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide is CN(C)C(=O)CN(C)S(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide?
The InChIKey is PAEQWKQSRUBZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3O3S/c1-15(2)11(17)6-16(3)20(18,19)10-5-9(14)7(12)4-8(10)13/h4-5H,6,14H2,1-3H3.
What are the key properties of 2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide?
2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide has a molecular weight of 368.23 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 116529654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).