4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide

C33H29F3N4O3S — CID 3621079

IUPAC4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide
SMILESCc1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(N3CCCC3)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C33H29F3N4O3S/c1-22-11-13-23(14-12-22)32(41)37-31-28-10-3-2-7-24(28)21-40(31)27-15-16-29(39-17-4-5-18-39)30(20-27)44(42,43)38-26-9-6-8-25(19-26)33(34,35)36/h2-3,6-16,19-20,38H,4-5,17-18,21H2,1H3/b37-31+
InChIKeyWWSKTQGVHAPLOK-USLOJTSYSA-N
MW618.68 g/mol
LogP7.02
Rot. Bonds6

About 4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide

4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide (PubChem CID 3621079) has the molecular formula C33H29F3N4O3S and a molecular weight of 618.68 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide
PubChem CID3621079
Molecular FormulaC33H29F3N4O3S
Molecular Weight618.68 g/mol
Exact Mass618.19
IUPAC Name4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide
SMILESCc1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(N3CCCC3)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C33H29F3N4O3S/c1-22-11-13-23(14-12-22)32(41)37-31-28-10-3-2-7-24(28)21-40(31)27-15-16-29(39-17-4-5-18-39)30(20-27)44(42,43)38-26-9-6-8-25(19-26)33(34,35)36/h2-3,6-16,19-20,38H,4-5,17-18,21H2,1H3/b37-31+
InChIKeyWWSKTQGVHAPLOK-USLOJTSYSA-N
XLogP7.02
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.68
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide?
The IUPAC name of 4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide (CID 3621079) is 4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide?
The canonical SMILES for 4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide is Cc1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(N3CCCC3)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide?
The InChIKey is WWSKTQGVHAPLOK-USLOJTSYSA-N. The full InChI is InChI=1S/C33H29F3N4O3S/c1-22-11-13-23(14-12-22)32(41)37-31-28-10-3-2-7-24(28)21-40(31)27-15-16-29(39-17-4-5-18-39)30(20-27)44(42,43)38-26-9-6-8-25(19-26)33(34,35)36/h2-3,6-16,19-20,38H,4-5,17-18,21H2,1H3/b37-31+.
What are the key properties of 4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide?
4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide has a molecular weight of 618.68 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-pyrrolidin-1-yl-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3H-isoindol-1-ylidene]benzamide is sourced from PubChem (CID 3621079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).