N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide

C36H40N2O5S — CID 20559256

IUPACN-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide
SMILESCCC(C)(C)c1ccc(N(CCCc2ccccc2)S(=O)(=O)c2ccccc2N(C(C)=O)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H40N2O5S/c1-6-36(3,4)30-20-22-31(23-21-30)37(26-12-15-28-13-8-7-9-14-28)44(41,42)34-17-11-10-16-33(34)38(27(2)39)35(40)29-18-24-32(43-5)25-19-29/h7-11,13-14,16-25H,6,12,15,26H2,1-5H3
InChIKeyFMUMIVSPKOCLSE-UHFFFAOYSA-N
MW612.79 g/mol
LogP7.40
Rot. Bonds12

About N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide

N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide (PubChem CID 20559256) has the molecular formula C36H40N2O5S and a molecular weight of 612.79 g/mol. Its IUPAC name is N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide
PubChem CID20559256
Molecular FormulaC36H40N2O5S
Molecular Weight612.79 g/mol
Exact Mass612.27
IUPAC NameN-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide
SMILESCCC(C)(C)c1ccc(N(CCCc2ccccc2)S(=O)(=O)c2ccccc2N(C(C)=O)C(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C36H40N2O5S/c1-6-36(3,4)30-20-22-31(23-21-30)37(26-12-15-28-13-8-7-9-14-28)44(41,42)34-17-11-10-16-33(34)38(27(2)39)35(40)29-18-24-32(43-5)25-19-29/h7-11,13-14,16-25H,6,12,15,26H2,1-5H3
InChIKeyFMUMIVSPKOCLSE-UHFFFAOYSA-N
XLogP7.40
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide (CID 20559256) is N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide is CCC(C)(C)c1ccc(N(CCCc2ccccc2)S(=O)(=O)c2ccccc2N(C(C)=O)C(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide?
The InChIKey is FMUMIVSPKOCLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O5S/c1-6-36(3,4)30-20-22-31(23-21-30)37(26-12-15-28-13-8-7-9-14-28)44(41,42)34-17-11-10-16-33(34)38(27(2)39)35(40)29-18-24-32(43-5)25-19-29/h7-11,13-14,16-25H,6,12,15,26H2,1-5H3.
What are the key properties of N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide?
N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide has a molecular weight of 612.79 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-4-methoxy-N-[2-[[4-(2-methylbutan-2-yl)phenyl]-(3-phenylpropyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 20559256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).