3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide

C13H19BrN2O3S — CID 4138424

IUPAC3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide
SMILESCCCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O3S/c1-2-3-9-15-13(17)8-10-16-20(18,19)12-6-4-11(14)5-7-12/h4-7,16H,2-3,8-10H2,1H3,(H,15,17)
InChIKeyCEUGZSLCKQSGNA-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.03
Rot. Bonds8

About 3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide

3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide (PubChem CID 4138424) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide
PubChem CID4138424
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide
SMILESCCCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2O3S/c1-2-3-9-15-13(17)8-10-16-20(18,19)12-6-4-11(14)5-7-12/h4-7,16H,2-3,8-10H2,1H3,(H,15,17)
InChIKeyCEUGZSLCKQSGNA-UHFFFAOYSA-N
XLogP2.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide (CID 4138424) is 3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide is CCCCNC(=O)CCNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide?
The InChIKey is CEUGZSLCKQSGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-2-3-9-15-13(17)8-10-16-20(18,19)12-6-4-11(14)5-7-12/h4-7,16H,2-3,8-10H2,1H3,(H,15,17).
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide?
3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide has a molecular weight of 363.28 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonylamino]-N-butylpropanamide is sourced from PubChem (CID 4138424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).