N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide

C22H23BrN2O2S — CID 18511945

IUPACN-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1Br
InChIInChI=1S/C22H23BrN2O2S/c1-17-21(24-28(2,26)27)13-8-14-22(17)25(15-18-9-4-3-5-10-18)16-19-11-6-7-12-20(19)23/h3-14,24H,15-16H2,1-2H3
InChIKeyHBTBDMMDKNMJNN-UHFFFAOYSA-N
MW459.41 g/mol
LogP5.34
Rot. Bonds7

About N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18511945) has the molecular formula C22H23BrN2O2S and a molecular weight of 459.41 g/mol. Its IUPAC name is N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18511945
Molecular FormulaC22H23BrN2O2S
Molecular Weight459.41 g/mol
Exact Mass458.07
IUPAC NameN-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1Br
InChIInChI=1S/C22H23BrN2O2S/c1-17-21(24-28(2,26)27)13-8-14-22(17)25(15-18-9-4-3-5-10-18)16-19-11-6-7-12-20(19)23/h3-14,24H,15-16H2,1-2H3
InChIKeyHBTBDMMDKNMJNN-UHFFFAOYSA-N
XLogP5.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18511945) is N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1Br.
What is the InChIKey of N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is HBTBDMMDKNMJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2S/c1-17-21(24-28(2,26)27)13-8-14-22(17)25(15-18-9-4-3-5-10-18)16-19-11-6-7-12-20(19)23/h3-14,24H,15-16H2,1-2H3.
What are the key properties of N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 459.41 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[(2-bromophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18511945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).