2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

C13H19Br2N3O2S — CID 79304411

IUPAC2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CN(C)S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C13H19Br2N3O2S/c1-17-5-3-4-10(17)8-18(2)21(19,20)13-11(15)6-9(14)7-12(13)16/h6-7,10H,3-5,8,16H2,1-2H3
InChIKeyOPSBCWRHOAZSFU-UHFFFAOYSA-N
MW441.19 g/mol
LogP2.51
Rot. Bonds4

About 2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide

2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 79304411) has the molecular formula C13H19Br2N3O2S and a molecular weight of 441.19 g/mol. Its IUPAC name is 2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID79304411
Molecular FormulaC13H19Br2N3O2S
Molecular Weight441.19 g/mol
Exact Mass438.96
IUPAC Name2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CN(C)S(=O)(=O)c1c(N)cc(Br)cc1Br
InChIInChI=1S/C13H19Br2N3O2S/c1-17-5-3-4-10(17)8-18(2)21(19,20)13-11(15)6-9(14)7-12(13)16/h6-7,10H,3-5,8,16H2,1-2H3
InChIKeyOPSBCWRHOAZSFU-UHFFFAOYSA-N
XLogP2.51
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4,6-difluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79309748
2-amino-N,6-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303401
3-amino-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303402
2-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidine-5-sulfonamide
CID 79312411
3-amino-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79303400
2-amino-4,6-dibromo-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 61127636
2-amino-4,6-dibromo-N-(cyclobutylmethyl)-N-ethylbenzenesulfonamide
CID 107397026
5-(aminomethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]furan-2-sulfonamide
CID 79317578
5-(chloromethyl)-N,1-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrrole-3-sulfonamide
CID 79318149
N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 59418403
5-bromo-N,3-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]triazole-4-sulfonamide
CID 106468079
2-amino-3-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 79304233

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 79304411) is 2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is CN1CCCC1CN(C)S(=O)(=O)c1c(N)cc(Br)cc1Br.
What is the InChIKey of 2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is OPSBCWRHOAZSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2N3O2S/c1-17-5-3-4-10(17)8-18(2)21(19,20)13-11(15)6-9(14)7-12(13)16/h6-7,10H,3-5,8,16H2,1-2H3.
What are the key properties of 2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 441.19 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dibromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 79304411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).