N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide

C16H23BrN2O3S — CID 134044708

IUPACN-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC1C(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C16H23BrN2O3S/c1-3-11-23(21,22)19-10-6-9-15(19)16(20)18(2)12-13-7-4-5-8-14(13)17/h4-5,7-8,15H,3,6,9-12H2,1-2H3
InChIKeyHAEJSZHYJYQJKU-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.61
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide

N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide (PubChem CID 134044708) has the molecular formula C16H23BrN2O3S and a molecular weight of 403.34 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide
PubChem CID134044708
Molecular FormulaC16H23BrN2O3S
Molecular Weight403.34 g/mol
Exact Mass402.06
IUPAC NameN-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide
SMILESCCCS(=O)(=O)N1CCCC1C(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C16H23BrN2O3S/c1-3-11-23(21,22)19-10-6-9-15(19)16(20)18(2)12-13-7-4-5-8-14(13)17/h4-5,7-8,15H,3,6,9-12H2,1-2H3
InChIKeyHAEJSZHYJYQJKU-UHFFFAOYSA-N
XLogP2.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide (CID 134044708) is N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide is CCCS(=O)(=O)N1CCCC1C(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is HAEJSZHYJYQJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3S/c1-3-11-23(21,22)19-10-6-9-15(19)16(20)18(2)12-13-7-4-5-8-14(13)17/h4-5,7-8,15H,3,6,9-12H2,1-2H3.
What are the key properties of N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide?
N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 403.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-N-methyl-1-propylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 134044708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).