1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea

C11H16BrN3O3S — CID 116646495

IUPAC1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C11H16BrN3O3S/c1-11(2,3)14-10(16)15-19(17,18)9-5-4-7(12)6-8(9)13/h4-6H,13H2,1-3H3,(H2,14,15,16)
InChIKeyLFJFGMFQELGKGV-UHFFFAOYSA-N
MW350.24 g/mol
LogP1.82
Rot. Bonds2

About 1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea

1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea (PubChem CID 116646495) has the molecular formula C11H16BrN3O3S and a molecular weight of 350.24 g/mol. Its IUPAC name is 1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea.

Molecular Properties

Compound Name1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea
PubChem CID116646495
Molecular FormulaC11H16BrN3O3S
Molecular Weight350.24 g/mol
Exact Mass349.01
IUPAC Name1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1ccc(Br)cc1N
InChIInChI=1S/C11H16BrN3O3S/c1-11(2,3)14-10(16)15-19(17,18)9-5-4-7(12)6-8(9)13/h4-6H,13H2,1-3H3,(H2,14,15,16)
InChIKeyLFJFGMFQELGKGV-UHFFFAOYSA-N
XLogP1.82
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea
CID 116646538
1-(5-amino-2-fluoro-4-methylphenyl)sulfonyl-3-tert-butylurea
CID 116646484
1-(5-amino-2-bromo-4-fluorophenyl)sulfonyl-3-tert-butylurea
CID 116646532
1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea
CID 116646560
2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864437
(2-amino-5-bromophenyl)sulfonylurea
CID 116646105
2-amino-4-bromo-N-(2-hydroxypropyl)benzenesulfonamide
CID 43498694
5-bromo-2-methylsulfonylaniline;ethane
CID 145185380
2-amino-4-bromo-N-(2-methylbutyl)benzenesulfonamide
CID 62700584
2-amino-4-bromo-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79247565
2-amino-4-bromo-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43256872
2-(2-amino-4-bromophenyl)sulfonyl-N-methylpropanamide
CID 81185562

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea?
The IUPAC name of 1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea (CID 116646495) is 1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea.
What is the SMILES notation for 1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea?
The canonical SMILES for 1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea is CC(C)(C)NC(=O)NS(=O)(=O)c1ccc(Br)cc1N.
What is the InChIKey of 1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea?
The InChIKey is LFJFGMFQELGKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3S/c1-11(2,3)14-10(16)15-19(17,18)9-5-4-7(12)6-8(9)13/h4-6H,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea?
1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea has a molecular weight of 350.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromophenyl)sulfonyl-3-tert-butylurea is sourced from PubChem (CID 116646495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).