4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide

C17H21Br2N3O2S — CID 113222920

IUPAC4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide
SMILESCN(CCCNS(=O)(=O)c1c(Br)cc(N)cc1Br)Cc1ccccc1
InChIInChI=1S/C17H21Br2N3O2S/c1-22(12-13-6-3-2-4-7-13)9-5-8-21-25(23,24)17-15(18)10-14(20)11-16(17)19/h2-4,6-7,10-11,21H,5,8-9,12,20H2,1H3
InChIKeyOWZYPDFTRALYLB-UHFFFAOYSA-N
MW491.25 g/mol
LogP3.59
Rot. Bonds8

About 4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide

4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide (PubChem CID 113222920) has the molecular formula C17H21Br2N3O2S and a molecular weight of 491.25 g/mol. Its IUPAC name is 4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide
PubChem CID113222920
Molecular FormulaC17H21Br2N3O2S
Molecular Weight491.25 g/mol
Exact Mass488.97
IUPAC Name4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide
SMILESCN(CCCNS(=O)(=O)c1c(Br)cc(N)cc1Br)Cc1ccccc1
InChIInChI=1S/C17H21Br2N3O2S/c1-22(12-13-6-3-2-4-7-13)9-5-8-21-25(23,24)17-15(18)10-14(20)11-16(17)19/h2-4,6-7,10-11,21H,5,8-9,12,20H2,1H3
InChIKeyOWZYPDFTRALYLB-UHFFFAOYSA-N
XLogP3.59
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.25
LogP ≤ 53.59
H-Bond Donors ≤ 52
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

2-amino-N-[3-[benzyl(methyl)amino]propyl]-4,6-dibromobenzenesulfonamide
CID 113222919
N-[3-[benzyl(methyl)amino]propyl]-3,5-difluorobenzenesulfonamide
CID 47015302
N-[3-[benzyl(methyl)amino]propyl]-3,4-dimethylbenzenesulfonamide
CID 110446606
N-[3-[benzyl(methyl)amino]propyl]-2,4-difluorobenzenesulfonamide
CID 47013259
4-acetyl-N-[3-[benzyl(methyl)amino]propyl]benzenesulfonamide
CID 51249681
N-[3-[benzyl(methyl)amino]propyl]-5-cyano-2-methylbenzenesulfonamide
CID 113236088
4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide
CID 106219913
N-[3-[3-(benzenesulfonamido)propyl-methylamino]propyl]benzenesulfonamide
CID 58729767
N-[3-[3-(benzenesulfonamido)propyl-benzylamino]propyl]benzenesulfonamide
CID 11584206
4-amino-2,6-dichloro-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 43257027
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943
2-[(4-amino-2,6-dibromophenyl)sulfonylamino]acetamide
CID 43257086

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide?
The IUPAC name of 4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide (CID 113222920) is 4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide?
The canonical SMILES for 4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide is CN(CCCNS(=O)(=O)c1c(Br)cc(N)cc1Br)Cc1ccccc1.
What is the InChIKey of 4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide?
The InChIKey is OWZYPDFTRALYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2N3O2S/c1-22(12-13-6-3-2-4-7-13)9-5-8-21-25(23,24)17-15(18)10-14(20)11-16(17)19/h2-4,6-7,10-11,21H,5,8-9,12,20H2,1H3.
What are the key properties of 4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide?
4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide has a molecular weight of 491.25 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide is sourced from PubChem (CID 113222920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).