[3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine

C15H23BrN2O2S — CID 83219304

IUPAC[3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine
SMILESCCC1CCC(C)N1S(=O)(=O)c1cc(CN)cc(Br)c1C
InChIInChI=1S/C15H23BrN2O2S/c1-4-13-6-5-10(2)18(13)21(19,20)15-8-12(9-17)7-14(16)11(15)3/h7-8,10,13H,4-6,9,17H2,1-3H3
InChIKeyFDJCPDLOQBBQGW-UHFFFAOYSA-N
MW375.33 g/mol
LogP3.17
Rot. Bonds4

About [3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine

[3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine (PubChem CID 83219304) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is [3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine
PubChem CID83219304
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC Name[3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine
SMILESCCC1CCC(C)N1S(=O)(=O)c1cc(CN)cc(Br)c1C
InChIInChI=1S/C15H23BrN2O2S/c1-4-13-6-5-10(2)18(13)21(19,20)15-8-12(9-17)7-14(16)11(15)3/h7-8,10,13H,4-6,9,17H2,1-3H3
InChIKeyFDJCPDLOQBBQGW-UHFFFAOYSA-N
XLogP3.17
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine?
The IUPAC name of [3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine (CID 83219304) is [3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine.
What is the SMILES notation for [3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine?
The canonical SMILES for [3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine is CCC1CCC(C)N1S(=O)(=O)c1cc(CN)cc(Br)c1C.
What is the InChIKey of [3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine?
The InChIKey is FDJCPDLOQBBQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-4-13-6-5-10(2)18(13)21(19,20)15-8-12(9-17)7-14(16)11(15)3/h7-8,10,13H,4-6,9,17H2,1-3H3.
What are the key properties of [3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine?
[3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine has a molecular weight of 375.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(2-ethyl-5-methylpyrrolidin-1-yl)sulfonyl-4-methylphenyl]methanamine is sourced from PubChem (CID 83219304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).