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

C12H16Br2N2O2S — CID 113227180

IUPAC2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CNS(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H16Br2N2O2S/c1-16-6-2-3-10(16)8-15-19(17,18)12-5-4-9(13)7-11(12)14/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyKASQIPGUODNENI-UHFFFAOYSA-N
MW412.15 g/mol
LogP2.58
Rot. Bonds4

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

2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (PubChem CID 113227180) has the molecular formula C12H16Br2N2O2S and a molecular weight of 412.15 g/mol. Its IUPAC name is 2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
PubChem CID113227180
Molecular FormulaC12H16Br2N2O2S
Molecular Weight412.15 g/mol
Exact Mass409.93
IUPAC Name2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCCC1CNS(=O)(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H16Br2N2O2S/c1-16-6-2-3-10(16)8-15-19(17,18)12-5-4-9(13)7-11(12)14/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyKASQIPGUODNENI-UHFFFAOYSA-N
XLogP2.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.15
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 103270066
2,5-dibromo-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 56513113
2,4-dibromo-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 61059343
5-bromo-2-fluoro-3-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022590
2-bromo-5-(hydroxymethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-sulfonamide
CID 106022593
2,4-dibromo-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 63427545
2-amino-4-bromo-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide
CID 63896855
2,4-dibromo-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126545
5-fluoro-2-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106094809
2,4-dibromo-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66005687
3-fluoro-5-(hydroxymethyl)-2-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106022630
1-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]methanesulfonamide
CID 103270071

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide (CID 113227180) is 2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is CN1CCCC1CNS(=O)(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
The InChIKey is KASQIPGUODNENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O2S/c1-16-6-2-3-10(16)8-15-19(17,18)12-5-4-9(13)7-11(12)14/h4-5,7,10,15H,2-3,6,8H2,1H3.
What are the key properties of 2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide?
2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide has a molecular weight of 412.15 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 113227180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).