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

C30H33ClN2O5S — CID 155535123

IUPACN-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H33ClN2O5S/c1-4-17-32-39(35,36)28-13-8-23(9-14-28)16-18-33(30(34)20-24-6-11-27(37-3)12-7-24)22-25-21-26(31)10-15-29(25)38-19-5-2/h1,6-15,21,32H,5,16-20,22H2,2-3H3
InChIKeyOOQCXFVZIFIBJE-UHFFFAOYSA-N
MW569.12 g/mol
LogP4.86
Rot. Bonds14

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

N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide (PubChem CID 155535123) has the molecular formula C30H33ClN2O5S and a molecular weight of 569.12 g/mol. Its IUPAC name is N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide
PubChem CID155535123
Molecular FormulaC30H33ClN2O5S
Molecular Weight569.12 g/mol
Exact Mass568.18
IUPAC NameN-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide
SMILESC#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H33ClN2O5S/c1-4-17-32-39(35,36)28-13-8-23(9-14-28)16-18-33(30(34)20-24-6-11-27(37-3)12-7-24)22-25-21-26(31)10-15-29(25)38-19-5-2/h1,6-15,21,32H,5,16-20,22H2,2-3H3
InChIKeyOOQCXFVZIFIBJE-UHFFFAOYSA-N
XLogP4.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.12
LogP ≤ 54.86
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]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide?
The IUPAC name of N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide (CID 155535123) is N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide?
The canonical SMILES for N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide is C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide?
The InChIKey is OOQCXFVZIFIBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O5S/c1-4-17-32-39(35,36)28-13-8-23(9-14-28)16-18-33(30(34)20-24-6-11-27(37-3)12-7-24)22-25-21-26(31)10-15-29(25)38-19-5-2/h1,6-15,21,32H,5,16-20,22H2,2-3H3.
What are the key properties of N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide?
N-[(5-chloro-2-propoxyphenyl)methyl]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide has a molecular weight of 569.12 g/mol, XLogP of 4.86, 14 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]-2-(4-methoxyphenyl)-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 155535123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).