N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide

C29H32N6O4S — CID 68675126

IUPACN-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide
SMILESCCNCCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)n2)cc1
InChIInChI=1S/C29H32N6O4S/c1-3-30-18-19-32-40(37,38)26-14-10-24(11-15-26)34-29-31-17-16-27(35-29)22-6-8-23(9-7-22)33-28(36)20-21-4-12-25(39-2)13-5-21/h4-17,30,32H,3,18-20H2,1-2H3,(H,33,36)(H,31,34,35)
InChIKeyNSILVFSQKAHHAD-UHFFFAOYSA-N
MW560.68 g/mol
LogP3.96
Rot. Bonds13

About N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide

N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 68675126) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide
PubChem CID68675126
Molecular FormulaC29H32N6O4S
Molecular Weight560.68 g/mol
Exact Mass560.22
IUPAC NameN-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide
SMILESCCNCCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)n2)cc1
InChIInChI=1S/C29H32N6O4S/c1-3-30-18-19-32-40(37,38)26-14-10-24(11-15-26)34-29-31-17-16-27(35-29)22-6-8-23(9-7-22)33-28(36)20-21-4-12-25(39-2)13-5-21/h4-17,30,32H,3,18-20H2,1-2H3,(H,33,36)(H,31,34,35)
InChIKeyNSILVFSQKAHHAD-UHFFFAOYSA-N
XLogP3.96
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide (CID 68675126) is N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide is CCNCCNS(=O)(=O)c1ccc(Nc2nccc(-c3ccc(NC(=O)Cc4ccc(OC)cc4)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide?
The InChIKey is NSILVFSQKAHHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-3-30-18-19-32-40(37,38)26-14-10-24(11-15-26)34-29-31-17-16-27(35-29)22-6-8-23(9-7-22)33-28(36)20-21-4-12-25(39-2)13-5-21/h4-17,30,32H,3,18-20H2,1-2H3,(H,33,36)(H,31,34,35).
What are the key properties of N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide?
N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 560.68 g/mol, XLogP of 3.96, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-(ethylamino)ethylsulfamoyl]anilino]pyrimidin-4-yl]phenyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 68675126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).