N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide

C39H42Cl2N6O7S — CID 59702025

IUPACN-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide
SMILESCCN(CCO)c1ccc(/N=C(\C(=O)Nc2cc(Cl)c(S(=O)(=O)NC(C)=O)cc2Cl)c2nc3ccccc3c(=O)n2CCCCCCCc2ccco2)cc1
InChIInChI=1S/C39H42Cl2N6O7S/c1-3-46(21-22-48)28-18-16-27(17-19-28)42-36(38(50)44-34-24-32(41)35(25-31(34)40)55(52,53)45-26(2)49)37-43-33-15-9-8-14-30(33)39(51)47(37)20-10-6-4-5-7-12-29-13-11-23-54-29/h8-9,11,13-19,23-25,48H,3-7,10,12,20-22H2,1-2H3,(H,44,50)(H,45,49)/b42-36-
InChIKeyFECLQUKEXOBFHE-HCXVLTECSA-N
MW809.77 g/mol
LogP6.89
Rot. Bonds18

About N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide

N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide (PubChem CID 59702025) has the molecular formula C39H42Cl2N6O7S and a molecular weight of 809.77 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide
PubChem CID59702025
Molecular FormulaC39H42Cl2N6O7S
Molecular Weight809.77 g/mol
Exact Mass808.22
IUPAC NameN-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide
SMILESCCN(CCO)c1ccc(/N=C(\C(=O)Nc2cc(Cl)c(S(=O)(=O)NC(C)=O)cc2Cl)c2nc3ccccc3c(=O)n2CCCCCCCc2ccco2)cc1
InChIInChI=1S/C39H42Cl2N6O7S/c1-3-46(21-22-48)28-18-16-27(17-19-28)42-36(38(50)44-34-24-32(41)35(25-31(34)40)55(52,53)45-26(2)49)37-43-33-15-9-8-14-30(33)39(51)47(37)20-10-6-4-5-7-12-29-13-11-23-54-29/h8-9,11,13-19,23-25,48H,3-7,10,12,20-22H2,1-2H3,(H,44,50)(H,45,49)/b42-36-
InChIKeyFECLQUKEXOBFHE-HCXVLTECSA-N
XLogP6.89
TPSA176.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.77
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide?
The IUPAC name of N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide (CID 59702025) is N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide.
What is the SMILES notation for N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide?
The canonical SMILES for N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide is CCN(CCO)c1ccc(/N=C(\C(=O)Nc2cc(Cl)c(S(=O)(=O)NC(C)=O)cc2Cl)c2nc3ccccc3c(=O)n2CCCCCCCc2ccco2)cc1.
What is the InChIKey of N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide?
The InChIKey is FECLQUKEXOBFHE-HCXVLTECSA-N. The full InChI is InChI=1S/C39H42Cl2N6O7S/c1-3-46(21-22-48)28-18-16-27(17-19-28)42-36(38(50)44-34-24-32(41)35(25-31(34)40)55(52,53)45-26(2)49)37-43-33-15-9-8-14-30(33)39(51)47(37)20-10-6-4-5-7-12-29-13-11-23-54-29/h8-9,11,13-19,23-25,48H,3-7,10,12,20-22H2,1-2H3,(H,44,50)(H,45,49)/b42-36-.
What are the key properties of N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide?
N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide has a molecular weight of 809.77 g/mol, XLogP of 6.89, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylsulfamoyl)-2,5-dichlorophenyl]-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]imino-2-[3-[7-(furan-2-yl)heptyl]-4-oxoquinazolin-2-yl]acetamide is sourced from PubChem (CID 59702025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).