N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide

C29H33N5O2S — CID 25120916

IUPACN-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide
SMILESCc1nccc2nc(NCCN3CCC(S(=O)(=O)NC(c4ccccc4)c4ccccc4)CC3)ccc12
InChIInChI=1S/C29H33N5O2S/c1-22-26-12-13-28(32-27(26)14-17-30-22)31-18-21-34-19-15-25(16-20-34)37(35,36)33-29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-14,17,25,29,33H,15-16,18-21H2,1H3,(H,31,32)
InChIKeyPHYTVKPHIIWUFD-UHFFFAOYSA-N
MW515.68 g/mol
LogP4.52
Rot. Bonds9

About N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide

N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide (PubChem CID 25120916) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide.

Molecular Properties

Compound NameN-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide
PubChem CID25120916
Molecular FormulaC29H33N5O2S
Molecular Weight515.68 g/mol
Exact Mass515.24
IUPAC NameN-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide
SMILESCc1nccc2nc(NCCN3CCC(S(=O)(=O)NC(c4ccccc4)c4ccccc4)CC3)ccc12
InChIInChI=1S/C29H33N5O2S/c1-22-26-12-13-28(32-27(26)14-17-30-22)31-18-21-34-19-15-25(16-20-34)37(35,36)33-29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-14,17,25,29,33H,15-16,18-21H2,1H3,(H,31,32)
InChIKeyPHYTVKPHIIWUFD-UHFFFAOYSA-N
XLogP4.52
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide?
The IUPAC name of N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide (CID 25120916) is N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide.
What is the SMILES notation for N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide?
The canonical SMILES for N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide is Cc1nccc2nc(NCCN3CCC(S(=O)(=O)NC(c4ccccc4)c4ccccc4)CC3)ccc12.
What is the InChIKey of N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide?
The InChIKey is PHYTVKPHIIWUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-22-26-12-13-28(32-27(26)14-17-30-22)31-18-21-34-19-15-25(16-20-34)37(35,36)33-29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-14,17,25,29,33H,15-16,18-21H2,1H3,(H,31,32).
What are the key properties of N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide?
N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide has a molecular weight of 515.68 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-[2-[(5-methyl-1,6-naphthyridin-2-yl)amino]ethyl]piperidine-4-sulfonamide is sourced from PubChem (CID 25120916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).