5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide

C18H23BrN2O3S — CID 57252602

IUPAC5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
SMILESCCCCCNc1cc(CBr)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C18H23BrN2O3S/c1-2-3-7-10-21-16-11-14(13-19)12-17(25(20,22)23)18(16)24-15-8-5-4-6-9-15/h4-6,8-9,11-12,21H,2-3,7,10,13H2,1H3,(H2,20,22,23)
InChIKeyFDJFKSDQRZVIJF-UHFFFAOYSA-N
MW427.36 g/mol
LogP4.62
Rot. Bonds9

About 5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide

5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide (PubChem CID 57252602) has the molecular formula C18H23BrN2O3S and a molecular weight of 427.36 g/mol. Its IUPAC name is 5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide.

Molecular Properties

Compound Name5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
PubChem CID57252602
Molecular FormulaC18H23BrN2O3S
Molecular Weight427.36 g/mol
Exact Mass426.06
IUPAC Name5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
SMILESCCCCCNc1cc(CBr)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C18H23BrN2O3S/c1-2-3-7-10-21-16-11-14(13-19)12-17(25(20,22)23)18(16)24-15-8-5-4-6-9-15/h4-6,8-9,11-12,21H,2-3,7,10,13H2,1H3,(H2,20,22,23)
InChIKeyFDJFKSDQRZVIJF-UHFFFAOYSA-N
XLogP4.62
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(hydroxymethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide
CID 56975509
5-[(2-aminophenyl)methyl]-3-(butylamino)-2-phenoxybenzenesulfonamide
CID 70576430
3-(butylamino)-2-phenoxy-5-[(pyridin-2-ylamino)methyl]benzenesulfonamide
CID 139559227
CID 131864336
CID 131864336
methyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 16657174
3-(butylamino)-5-[[(3-hydroxyphenyl)methylamino]methyl]-2-phenoxybenzenesulfonamide
CID 54029537
3-(butylamino)-2-phenoxy-5-(2,2,2-trifluoroethylsulfinylmethyl)benzenesulfonamide
CID 139559233
3-(butylamino)-5-(2,2-dimethylpropanoyl)-2-phenoxybenzenesulfonamide
CID 157245988
2-benzyl-5-(bromomethyl)-3-(butylamino)benzenesulfonamide
CID 57094242
3-(butylamino)-N-ethyl-4-phenoxy-5-sulfamoylbenzamide
CID 46853783
O-amino 3-(butylamino)-4-phenoxy-5-sulfamoylbenzenecarbothioate
CID 163692324
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide?
The IUPAC name of 5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide (CID 57252602) is 5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide.
What is the SMILES notation for 5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide?
The canonical SMILES for 5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide is CCCCCNc1cc(CBr)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide?
The InChIKey is FDJFKSDQRZVIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3S/c1-2-3-7-10-21-16-11-14(13-19)12-17(25(20,22)23)18(16)24-15-8-5-4-6-9-15/h4-6,8-9,11-12,21H,2-3,7,10,13H2,1H3,(H2,20,22,23).
What are the key properties of 5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide?
5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide has a molecular weight of 427.36 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-3-(pentylamino)-2-phenoxybenzenesulfonamide is sourced from PubChem (CID 57252602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).