N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide

C31H29N3O4S — CID 23017213

IUPACN-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide
SMILESO=C(NS(=O)(=O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C31H29N3O4S/c35-31(28-8-2-1-3-9-28)33-39(36,37)20-16-27-14-12-25(23-34-18-6-17-32-34)22-30(27)38-19-15-24-11-13-26-7-4-5-10-29(26)21-24/h1-14,17-18,21-22H,15-16,19-20,23H2,(H,33,35)
InChIKeyIANPCLXDOBSQNH-UHFFFAOYSA-N
MW539.66 g/mol
LogP5.01
Rot. Bonds11

About N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide

N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide (PubChem CID 23017213) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide
PubChem CID23017213
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC NameN-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide
SMILESO=C(NS(=O)(=O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C31H29N3O4S/c35-31(28-8-2-1-3-9-28)33-39(36,37)20-16-27-14-12-25(23-34-18-6-17-32-34)22-30(27)38-19-15-24-11-13-26-7-4-5-10-29(26)21-24/h1-14,17-18,21-22H,15-16,19-20,23H2,(H,33,35)
InChIKeyIANPCLXDOBSQNH-UHFFFAOYSA-N
XLogP5.01
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide?
The IUPAC name of N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide (CID 23017213) is N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide.
What is the SMILES notation for N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide?
The canonical SMILES for N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide is O=C(NS(=O)(=O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide?
The InChIKey is IANPCLXDOBSQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c35-31(28-8-2-1-3-9-28)33-39(36,37)20-16-27-14-12-25(23-34-18-6-17-32-34)22-30(27)38-19-15-24-11-13-26-7-4-5-10-29(26)21-24/h1-14,17-18,21-22H,15-16,19-20,23H2,(H,33,35).
What are the key properties of N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide?
N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide has a molecular weight of 539.66 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]ethylsulfonyl]benzamide is sourced from PubChem (CID 23017213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).