5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide

C19H21BrN2O4S — CID 34108511

IUPAC5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCc1ccccc1CN1CCCC1=O
InChIInChI=1S/C19H21BrN2O4S/c1-26-17-9-8-16(20)11-18(17)27(24,25)21-12-14-5-2-3-6-15(14)13-22-10-4-7-19(22)23/h2-3,5-6,8-9,11,21H,4,7,10,12-13H2,1H3
InChIKeyRFNRRPWRNZMDFB-UHFFFAOYSA-N
MW453.36 g/mol
LogP3.06
Rot. Bonds7

About 5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide

5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide (PubChem CID 34108511) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
PubChem CID34108511
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)NCc1ccccc1CN1CCCC1=O
InChIInChI=1S/C19H21BrN2O4S/c1-26-17-9-8-16(20)11-18(17)27(24,25)21-12-14-5-2-3-6-15(14)13-22-10-4-7-19(22)23/h2-3,5-6,8-9,11,21H,4,7,10,12-13H2,1H3
InChIKeyRFNRRPWRNZMDFB-UHFFFAOYSA-N
XLogP3.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide (CID 34108511) is 5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)NCc1ccccc1CN1CCCC1=O.
What is the InChIKey of 5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide?
The InChIKey is RFNRRPWRNZMDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-26-17-9-8-16(20)11-18(17)27(24,25)21-12-14-5-2-3-6-15(14)13-22-10-4-7-19(22)23/h2-3,5-6,8-9,11,21H,4,7,10,12-13H2,1H3.
What are the key properties of 5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide?
5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 453.36 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 34108511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).