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

C32H30ClN3O4S — CID 23016900

IUPACN-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)cc1Cl
InChIInChI=1S/C32H30ClN3O4S/c1-23-7-13-29(21-30(23)33)41(38,39)35-32(37)14-12-27-11-9-25(22-36-17-4-16-34-36)20-31(27)40-18-15-24-8-10-26-5-2-3-6-28(26)19-24/h2-11,13,16-17,19-21H,12,14-15,18,22H2,1H3,(H,35,37)
InChIKeyNHYQFTFAZLIILG-UHFFFAOYSA-N
MW588.13 g/mol
LogP6.11
Rot. Bonds11

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

N-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (PubChem CID 23016900) has the molecular formula C32H30ClN3O4S and a molecular weight of 588.13 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
PubChem CID23016900
Molecular FormulaC32H30ClN3O4S
Molecular Weight588.13 g/mol
Exact Mass587.16
IUPAC NameN-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide
SMILESCc1ccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)cc1Cl
InChIInChI=1S/C32H30ClN3O4S/c1-23-7-13-29(21-30(23)33)41(38,39)35-32(37)14-12-27-11-9-25(22-36-17-4-16-34-36)20-31(27)40-18-15-24-8-10-26-5-2-3-6-28(26)19-24/h2-11,13,16-17,19-21H,12,14-15,18,22H2,1H3,(H,35,37)
InChIKeyNHYQFTFAZLIILG-UHFFFAOYSA-N
XLogP6.11
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.13
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide (CID 23016900) is N-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is Cc1ccc(S(=O)(=O)NC(=O)CCc2ccc(Cn3cccn3)cc2OCCc2ccc3ccccc3c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is NHYQFTFAZLIILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O4S/c1-23-7-13-29(21-30(23)33)41(38,39)35-32(37)14-12-27-11-9-25(22-36-17-4-16-34-36)20-31(27)40-18-15-24-8-10-26-5-2-3-6-28(26)19-24/h2-11,13,16-17,19-21H,12,14-15,18,22H2,1H3,(H,35,37).
What are the key properties of N-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide?
N-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 588.13 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)sulfonyl-3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 23016900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).