N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

C31H29N3O4S — CID 23017347

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

About N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide

N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 23017347) has the molecular formula C31H29N3O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID23017347
Molecular FormulaC31H29N3O4S
Molecular Weight539.66 g/mol
Exact Mass539.19
IUPAC NameN-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C31H29N3O4S/c35-31(33-39(36,37)29-9-2-1-3-10-29)16-15-27-14-12-25(23-34-19-6-18-32-34)22-30(27)38-20-17-24-11-13-26-7-4-5-8-28(26)21-24/h1-14,18-19,21-22H,15-17,20,23H2,(H,33,35)
InChIKeyQUSZOZYYCJJSKS-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 23017347) is N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is QUSZOZYYCJJSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4S/c35-31(33-39(36,37)29-9-2-1-3-10-29)16-15-27-14-12-25(23-34-19-6-18-32-34)22-30(27)38-20-17-24-11-13-26-7-4-5-8-28(26)21-24/h1-14,18-19,21-22H,15-17,20,23H2,(H,33,35).
What are the key properties of N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 539.66 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 23017347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).