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

C31H27Cl2N3O4S — CID 23017638

IUPACN-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H27Cl2N3O4S/c32-28-12-11-27(20-29(28)33)41(38,39)35-31(37)13-10-25-9-7-23(21-36-16-3-15-34-36)19-30(25)40-17-14-22-6-8-24-4-1-2-5-26(24)18-22/h1-9,11-12,15-16,18-20H,10,13-14,17,21H2,(H,35,37)
InChIKeyCKCWPAAEMGWHFL-UHFFFAOYSA-N
MW608.55 g/mol
LogP6.45
Rot. Bonds11

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

N-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 23017638) has the molecular formula C31H27Cl2N3O4S and a molecular weight of 608.55 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID23017638
Molecular FormulaC31H27Cl2N3O4S
Molecular Weight608.55 g/mol
Exact Mass607.11
IUPAC NameN-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C31H27Cl2N3O4S/c32-28-12-11-27(20-29(28)33)41(38,39)35-31(37)13-10-25-9-7-23(21-36-16-3-15-34-36)19-30(25)40-17-14-22-6-8-24-4-1-2-5-26(24)18-22/h1-9,11-12,15-16,18-20H,10,13-14,17,21H2,(H,35,37)
InChIKeyCKCWPAAEMGWHFL-UHFFFAOYSA-N
XLogP6.45
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of N-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 23017638) is N-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for N-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is O=C(CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1)NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is CKCWPAAEMGWHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N3O4S/c32-28-12-11-27(20-29(28)33)41(38,39)35-31(37)13-10-25-9-7-23(21-36-16-3-15-34-36)19-30(25)40-17-14-22-6-8-24-4-1-2-5-26(24)18-22/h1-9,11-12,15-16,18-20H,10,13-14,17,21H2,(H,35,37).
What are the key properties of N-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
N-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 608.55 g/mol, XLogP of 6.45, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 23017638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).