1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea

C11H16BrN3O3S — CID 116646538

IUPAC1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C11H16BrN3O3S/c1-11(2,3)14-10(16)15-19(17,18)9-6-7(12)4-5-8(9)13/h4-6H,13H2,1-3H3,(H2,14,15,16)
InChIKeyHUBIHXJXWQJXHR-UHFFFAOYSA-N
MW350.24 g/mol
LogP1.82
Rot. Bonds2

About 1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea

1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea (PubChem CID 116646538) has the molecular formula C11H16BrN3O3S and a molecular weight of 350.24 g/mol. Its IUPAC name is 1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea.

Molecular Properties

Compound Name1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea
PubChem CID116646538
Molecular FormulaC11H16BrN3O3S
Molecular Weight350.24 g/mol
Exact Mass349.01
IUPAC Name1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C11H16BrN3O3S/c1-11(2,3)14-10(16)15-19(17,18)9-6-7(12)4-5-8(9)13/h4-6H,13H2,1-3H3,(H2,14,15,16)
InChIKeyHUBIHXJXWQJXHR-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-4-bromophenyl)sulfonyl-3-tert-butylurea
CID 116646495
(2-amino-5-bromophenyl)sulfonylurea
CID 116646105
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
2-[(2-amino-5-bromophenyl)sulfonylamino]propanamide
CID 54889044
2-amino-5-bromo-N',N'-dimethylbenzenesulfonohydrazide
CID 83012506
2-amino-5-bromo-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 54888928
2-amino-5-bromo-N-(2,4,6-tribromophenyl)benzenesulfonamide
CID 63401790
2-amino-5-bromo-N-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 63401977
1-(4-amino-2-cyanophenyl)sulfonyl-3-tert-butylurea
CID 116646560
2-amino-5-bromo-N-(4-hydroxy-2-methylbutyl)benzenesulfonamide
CID 66089868
4-[(2-amino-5-bromophenyl)sulfonylamino]butanamide
CID 54888437

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea?
The IUPAC name of 1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea (CID 116646538) is 1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea.
What is the SMILES notation for 1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea?
The canonical SMILES for 1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea is CC(C)(C)NC(=O)NS(=O)(=O)c1cc(Br)ccc1N.
What is the InChIKey of 1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea?
The InChIKey is HUBIHXJXWQJXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3S/c1-11(2,3)14-10(16)15-19(17,18)9-6-7(12)4-5-8(9)13/h4-6H,13H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(2-amino-5-bromophenyl)sulfonyl-3-tert-butylurea?
1-(2-amino-5-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-5-bromophenyl)sulfonyl-3-tert-butylurea is sourced from PubChem (CID 116646538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).