2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide

C13H20BrClN2O2S2 — CID 79308837

IUPAC2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide
SMILESCCN1CCCC1CN(C)S(=O)(=O)c1cc(CCl)sc1Br
InChIInChI=1S/C13H20BrClN2O2S2/c1-3-17-6-4-5-10(17)9-16(2)21(18,19)12-7-11(8-15)20-13(12)14/h7,10H,3-6,8-9H2,1-2H3
InChIKeyUSWVUNXKHFJCJJ-UHFFFAOYSA-N
MW415.81 g/mol
LogP3.35
Rot. Bonds6

About 2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide

2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide (PubChem CID 79308837) has the molecular formula C13H20BrClN2O2S2 and a molecular weight of 415.81 g/mol. Its IUPAC name is 2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide
PubChem CID79308837
Molecular FormulaC13H20BrClN2O2S2
Molecular Weight415.81 g/mol
Exact Mass413.98
IUPAC Name2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide
SMILESCCN1CCCC1CN(C)S(=O)(=O)c1cc(CCl)sc1Br
InChIInChI=1S/C13H20BrClN2O2S2/c1-3-17-6-4-5-10(17)9-16(2)21(18,19)12-7-11(8-15)20-13(12)14/h7,10H,3-6,8-9H2,1-2H3
InChIKeyUSWVUNXKHFJCJJ-UHFFFAOYSA-N
XLogP3.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,2-dimethylfuran-3-sulfonamide
CID 79308831
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-2-sulfonamide
CID 79303073
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzenesulfonamide
CID 79313037
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 79311862
2-(aminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzenesulfonamide
CID 79308982
3-amino-4-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylbenzenesulfonamide
CID 79303674
2-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,4-dimethyl-1,3-thiazole-5-sulfonamide
CID 79318720
5-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrrolidin-2-yl)methyl]thiophene-3-sulfonamide
CID 79317908
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-4-(methylamino)pyridine-3-sulfonamide
CID 79310769
5-bromo-4-[cyclopropylmethyl(methyl)sulfamoyl]thiophene-2-carboxylic acid
CID 60952478
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620794
2-bromo-N-[2-(dimethylamino)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 60620479

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide?
The IUPAC name of 2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide (CID 79308837) is 2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide.
What is the SMILES notation for 2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide?
The canonical SMILES for 2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide is CCN1CCCC1CN(C)S(=O)(=O)c1cc(CCl)sc1Br.
What is the InChIKey of 2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide?
The InChIKey is USWVUNXKHFJCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrClN2O2S2/c1-3-17-6-4-5-10(17)9-16(2)21(18,19)12-7-11(8-15)20-13(12)14/h7,10H,3-6,8-9H2,1-2H3.
What are the key properties of 2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide?
2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide has a molecular weight of 415.81 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(chloromethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 79308837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).