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

C32H28N4O4S — CID 23016838

IUPACN-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESN#Cc1cccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)c1
InChIInChI=1S/C32H28N4O4S/c33-22-25-5-3-8-30(20-25)41(38,39)35-32(37)14-13-28-12-10-26(23-36-17-4-16-34-36)21-31(28)40-18-15-24-9-11-27-6-1-2-7-29(27)19-24/h1-12,16-17,19-21H,13-15,18,23H2,(H,35,37)
InChIKeyOMCNULAVHAQSBD-UHFFFAOYSA-N
MW564.67 g/mol
LogP5.02
Rot. Bonds11

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

N-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 23016838) has the molecular formula C32H28N4O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is N-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID23016838
Molecular FormulaC32H28N4O4S
Molecular Weight564.67 g/mol
Exact Mass564.18
IUPAC NameN-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESN#Cc1cccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)c1
InChIInChI=1S/C32H28N4O4S/c33-22-25-5-3-8-30(20-25)41(38,39)35-32(37)14-13-28-12-10-26(23-36-17-4-16-34-36)21-31(28)40-18-15-24-9-11-27-6-1-2-7-29(27)19-24/h1-12,16-17,19-21H,13-15,18,23H2,(H,35,37)
InChIKeyOMCNULAVHAQSBD-UHFFFAOYSA-N
XLogP5.02
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of N-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 23016838) is N-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for N-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for N-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is N#Cc1cccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)c1.
What is the InChIKey of N-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is OMCNULAVHAQSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4S/c33-22-25-5-3-8-30(20-25)41(38,39)35-32(37)14-13-28-12-10-26(23-36-17-4-16-34-36)21-31(28)40-18-15-24-9-11-27-6-1-2-7-29(27)19-24/h1-12,16-17,19-21H,13-15,18,23H2,(H,35,37).
What are the key properties of N-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
N-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 564.67 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 23016838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).