N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C27H19ClF5N5O4S — CID 176619489

IUPACN-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCn1cc(NS(=O)(=O)Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C27H19ClF5N5O4S/c1-38-11-18(10-34-38)37-43(41,42)12-13-4-20-23(24(36-26(20)40)19-9-16(29)2-3-21(19)28)22(5-13)35-25(39)14-6-15(27(31,32)33)8-17(30)7-14/h2-11,24,37H,12H2,1H3,(H,35,39)(H,36,40)
InChIKeyOCLBHVZGKGTPLU-UHFFFAOYSA-N
MW639.99 g/mol
LogP5.40
Rot. Bonds7

About N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 176619489) has the molecular formula C27H19ClF5N5O4S and a molecular weight of 639.99 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID176619489
Molecular FormulaC27H19ClF5N5O4S
Molecular Weight639.99 g/mol
Exact Mass639.08
IUPAC NameN-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCn1cc(NS(=O)(=O)Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1
InChIInChI=1S/C27H19ClF5N5O4S/c1-38-11-18(10-34-38)37-43(41,42)12-13-4-20-23(24(36-26(20)40)19-9-16(29)2-3-21(19)28)22(5-13)35-25(39)14-6-15(27(31,32)33)8-17(30)7-14/h2-11,24,37H,12H2,1H3,(H,35,39)(H,36,40)
InChIKeyOCLBHVZGKGTPLU-UHFFFAOYSA-N
XLogP5.40
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.99
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155536900
4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155549078
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-N-cyclopropylsulfonylindazole-3,6-dicarboxamide
CID 118322352
US11104690, Example 60
CID 134522051
US11104690, Example 51
CID 134522609
US10023592, Example 45
CID 118021441
4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]-2-fluorobenzenesulfonamide
CID 155562141
US12581252, Example I-903
CID 166821610
US12581252, Example I-944
CID 166821625
US12581252, Example I-1029
CID 166821679
US12581252, Example I-1030
CID 166821685
US12581252, Example I-947
CID 166821716

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 176619489) is N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is Cn1cc(NS(=O)(=O)Cc2cc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c(c2)C(=O)NC3c2cc(F)ccc2Cl)cn1.
What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is OCLBHVZGKGTPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF5N5O4S/c1-38-11-18(10-34-38)37-43(41,42)12-13-4-20-23(24(36-26(20)40)19-9-16(29)2-3-21(19)28)22(5-13)35-25(39)14-6-15(27(31,32)33)8-17(30)7-14/h2-11,24,37H,12H2,1H3,(H,35,39)(H,36,40).
What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 639.99 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-fluorophenyl)-6-[(1-methylpyrazol-4-yl)sulfamoylmethyl]-1-oxo-2,3-dihydroisoindol-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 176619489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).