N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide

C27H27N3O2S — CID 59826052

IUPACN,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide
SMILESO=S(=O)(c1cccc(CNCc2ccccn2)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H27N3O2S/c31-33(32,27-16-9-14-25(18-27)19-28-20-26-15-7-8-17-29-26)30(21-23-10-3-1-4-11-23)22-24-12-5-2-6-13-24/h1-18,28H,19-22H2
InChIKeyANDDKGNFNAAXKR-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.76
Rot. Bonds10

About N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide

N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide (PubChem CID 59826052) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide
PubChem CID59826052
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide
SMILESO=S(=O)(c1cccc(CNCc2ccccn2)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H27N3O2S/c31-33(32,27-16-9-14-25(18-27)19-28-20-26-15-7-8-17-29-26)30(21-23-10-3-1-4-11-23)22-24-12-5-2-6-13-24/h1-18,28H,19-22H2
InChIKeyANDDKGNFNAAXKR-UHFFFAOYSA-N
XLogP4.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide?
The IUPAC name of N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide (CID 59826052) is N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide is O=S(=O)(c1cccc(CNCc2ccccn2)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide?
The InChIKey is ANDDKGNFNAAXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c31-33(32,27-16-9-14-25(18-27)19-28-20-26-15-7-8-17-29-26)30(21-23-10-3-1-4-11-23)22-24-12-5-2-6-13-24/h1-18,28H,19-22H2.
What are the key properties of N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide?
N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide has a molecular weight of 457.60 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3-[(pyridin-2-ylmethylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 59826052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).