2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide

C18H23BrN2O2S — CID 57094242

IUPAC2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide
SMILESCCCCNc1cc(CBr)cc(S(N)(=O)=O)c1Cc1ccccc1
InChIInChI=1S/C18H23BrN2O2S/c1-2-3-9-21-17-11-15(13-19)12-18(24(20,22)23)16(17)10-14-7-5-4-6-8-14/h4-8,11-12,21H,2-3,9-10,13H2,1H3,(H2,20,22,23)
InChIKeyTWOBYCZZOBOEDT-UHFFFAOYSA-N
MW411.37 g/mol
LogP4.03
Rot. Bonds8

About 2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide

2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide (PubChem CID 57094242) has the molecular formula C18H23BrN2O2S and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide
PubChem CID57094242
Molecular FormulaC18H23BrN2O2S
Molecular Weight411.37 g/mol
Exact Mass410.07
IUPAC Name2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide
SMILESCCCCNc1cc(CBr)cc(S(N)(=O)=O)c1Cc1ccccc1
InChIInChI=1S/C18H23BrN2O2S/c1-2-3-9-21-17-11-15(13-19)12-18(24(20,22)23)16(17)10-14-7-5-4-6-8-14/h4-8,11-12,21H,2-3,9-10,13H2,1H3,(H2,20,22,23)
InChIKeyTWOBYCZZOBOEDT-UHFFFAOYSA-N
XLogP4.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide
CID 54097072
5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
CID 57252602
2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide
CID 71388033
2-benzyl-5-(bromomethyl)-3-(2-phenylethylsulfanyl)benzenesulfonamide
CID 70573886
5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide
CID 70576430
2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide;butan-1-amine
CID 159665178
4-benzyl-3-butyl-5-sulfamoylbenzoic acid
CID 154132980
5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
CID 56975509
4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid
CID 154087770
2-benzyl-3-butoxy-5-formylbenzenesulfonamide
CID 54156767
4-benzyl-3-(butylamino)-5-(dimethylaminosulfanyl)benzaldehyde
CID 139574430
3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide
CID 54029537

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide?
The IUPAC name of 2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide (CID 57094242) is 2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide.
What is the SMILES notation for 2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide?
The canonical SMILES for 2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide is CCCCNc1cc(CBr)cc(S(N)(=O)=O)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide?
The InChIKey is TWOBYCZZOBOEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2S/c1-2-3-9-21-17-11-15(13-19)12-18(24(20,22)23)16(17)10-14-7-5-4-6-8-14/h4-8,11-12,21H,2-3,9-10,13H2,1H3,(H2,20,22,23).
What are the key properties of 2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide?
2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide has a molecular weight of 411.37 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide is sourced from PubChem (CID 57094242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).