N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide

C28H30ClN3O4S — CID 155542532

IUPACN-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccncc2)cc1
InChIInChI=1S/C28H30ClN3O4S/c1-3-14-31-37(34,35)26-8-5-22(6-9-26)13-17-32(28(33)19-23-11-15-30-16-12-23)21-24-20-25(29)7-10-27(24)36-18-4-2/h1,5-12,15-16,20,31H,4,13-14,17-19,21H2,2H3
InChIKeyCZBGORNBMHIXKZ-UHFFFAOYSA-N
MW540.09 g/mol
LogP4.25
Rot. Bonds13

About N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide

N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide (PubChem CID 155542532) has the molecular formula C28H30ClN3O4S and a molecular weight of 540.09 g/mol. Its IUPAC name is N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide
PubChem CID155542532
Molecular FormulaC28H30ClN3O4S
Molecular Weight540.09 g/mol
Exact Mass539.16
IUPAC NameN-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccncc2)cc1
InChIInChI=1S/C28H30ClN3O4S/c1-3-14-31-37(34,35)26-8-5-22(6-9-26)13-17-32(28(33)19-23-11-15-30-16-12-23)21-24-20-25(29)7-10-27(24)36-18-4-2/h1,5-12,15-16,20,31H,4,13-14,17-19,21H2,2H3
InChIKeyCZBGORNBMHIXKZ-UHFFFAOYSA-N
XLogP4.25
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.09
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide (CID 155542532) is N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide is C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccncc2)cc1.
What is the InChIKey of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide?
The InChIKey is CZBGORNBMHIXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4S/c1-3-14-31-37(34,35)26-8-5-22(6-9-26)13-17-32(28(33)19-23-11-15-30-16-12-23)21-24-20-25(29)7-10-27(24)36-18-4-2/h1,5-12,15-16,20,31H,4,13-14,17-19,21H2,2H3.
What are the key properties of N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide?
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide has a molecular weight of 540.09 g/mol, XLogP of 4.25, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 155542532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).