2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide

C13H20BrN3O3S — CID 65207012

IUPAC2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide
SMILESCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H20BrN3O3S/c1-13(2,3)16-12(18)8-17(4)21(19,20)11-7-9(15)5-6-10(11)14/h5-7H,8,15H2,1-4H3,(H,16,18)
InChIKeyHESSBCPHQBCJBM-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.57
Rot. Bonds4

About 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide

2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide (PubChem CID 65207012) has the molecular formula C13H20BrN3O3S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide
PubChem CID65207012
Molecular FormulaC13H20BrN3O3S
Molecular Weight378.29 g/mol
Exact Mass377.04
IUPAC Name2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide
SMILESCN(CC(=O)NC(C)(C)C)S(=O)(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H20BrN3O3S/c1-13(2,3)16-12(18)8-17(4)21(19,20)11-7-9(15)5-6-10(11)14/h5-7H,8,15H2,1-4H3,(H,16,18)
InChIKeyHESSBCPHQBCJBM-UHFFFAOYSA-N
XLogP1.57
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]acetate
CID 65202048
5-amino-2-bromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 65207033
2-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]-N-tert-butylacetamide
CID 106545297
2-[(3-amino-5-methylphenyl)sulfonyl-methylamino]-N-tert-butylacetamide
CID 61125979
2-[(4-aminothiophen-2-yl)sulfonyl-methylamino]-N-tert-butylacetamide
CID 61299810
2-[(3-amino-4-methylphenyl)sulfonyl-methylamino]-N-tert-butylacetamide
CID 61125788
4-amino-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102930931
5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 65206520
N-tert-butyl-2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 78766636
2-[(4-amino-2-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 43374780
5-amino-2-bromo-N-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 81052656
N-tert-butyl-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 4190570

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide?
The IUPAC name of 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide (CID 65207012) is 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide?
The canonical SMILES for 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide is CN(CC(=O)NC(C)(C)C)S(=O)(=O)c1cc(N)ccc1Br.
What is the InChIKey of 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide?
The InChIKey is HESSBCPHQBCJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S/c1-13(2,3)16-12(18)8-17(4)21(19,20)11-7-9(15)5-6-10(11)14/h5-7H,8,15H2,1-4H3,(H,16,18).
What are the key properties of 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide?
2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide has a molecular weight of 378.29 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-bromophenyl)sulfonyl-methylamino]-N-tert-butylacetamide is sourced from PubChem (CID 65207012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).