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

C11H16BrN3O3S — CID 116645809

IUPAC1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C11H16BrN3O3S/c1-2-3-6-14-11(16)15-19(17,18)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6,13H2,1H3,(H2,14,15,16)
InChIKeyPRWJGJKRGPLAER-UHFFFAOYSA-N
MW350.24 g/mol
LogP1.82
Rot. Bonds5

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

1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea (PubChem CID 116645809) has the molecular formula C11H16BrN3O3S and a molecular weight of 350.24 g/mol. Its IUPAC name is 1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea.

Molecular Properties

Compound Name1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea
PubChem CID116645809
Molecular FormulaC11H16BrN3O3S
Molecular Weight350.24 g/mol
Exact Mass349.01
IUPAC Name1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(N)c(Br)c1
InChIInChI=1S/C11H16BrN3O3S/c1-2-3-6-14-11(16)15-19(17,18)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6,13H2,1H3,(H2,14,15,16)
InChIKeyPRWJGJKRGPLAER-UHFFFAOYSA-N
XLogP1.82
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-3-bromophenyl)sulfonyl-3-ethylurea
CID 116645966
1-(5-amino-2-bromophenyl)sulfonyl-3-butylurea
CID 116645811
1-(4-aminophenyl)sulfonyl-3-pentylurea
CID 40714265
1-(2-amino-4,6-dibromophenyl)sulfonyl-3-butylurea
CID 116645739
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-(4-aminophenyl)sulfonyl-3-propylurea
CID 71447062
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
[3-(butylcarbamoylsulfamoyl)phenyl]phosphonic acid
CID 67821982
1-(5-amino-2-chloro-4-methylphenyl)sulfonyl-3-butylurea
CID 116645763
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine
CID 176531808

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea?
The IUPAC name of 1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea (CID 116645809) is 1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea.
What is the SMILES notation for 1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea?
The canonical SMILES for 1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(N)c(Br)c1.
What is the InChIKey of 1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea?
The InChIKey is PRWJGJKRGPLAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3S/c1-2-3-6-14-11(16)15-19(17,18)8-4-5-10(13)9(12)7-8/h4-5,7H,2-3,6,13H2,1H3,(H2,14,15,16).
What are the key properties of 1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea?
1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea has a molecular weight of 350.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea is sourced from PubChem (CID 116645809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).