4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid

C24H19F2NO5S2 — CID 66907479

IUPAC4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(OC(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C24H19F2NO5S2/c1-15-20-4-2-3-5-21(20)33-22(15)27(14-16-6-10-18(11-7-16)32-24(25)26)34(30,31)19-12-8-17(9-13-19)23(28)29/h2-13,24H,14H2,1H3,(H,28,29)
InChIKeyNIUDGRKFZKKLKL-UHFFFAOYSA-N
MW503.55 g/mol
LogP5.90
Rot. Bonds8

About 4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid

4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid (PubChem CID 66907479) has the molecular formula C24H19F2NO5S2 and a molecular weight of 503.55 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
PubChem CID66907479
Molecular FormulaC24H19F2NO5S2
Molecular Weight503.55 g/mol
Exact Mass503.07
IUPAC Name4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(OC(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIInChI=1S/C24H19F2NO5S2/c1-15-20-4-2-3-5-21(20)33-22(15)27(14-16-6-10-18(11-7-16)32-24(25)26)34(30,31)19-12-8-17(9-13-19)23(28)29/h2-13,24H,14H2,1H3,(H,28,29)
InChIKeyNIUDGRKFZKKLKL-UHFFFAOYSA-N
XLogP5.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methyl-1-benzothiophen-2-yl)-[[4-(trifluoromethylsulfanyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66906969
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl](11C)benzoic acid
CID 44621071
4-formyl-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 143748315
4-[(3-methyl-1-benzothiophen-2-yl)-(4,4,4-trifluorobutyl)sulfamoyl]benzoic acid
CID 66907374
N-(3-methyl-1-benzothiophen-2-yl)-4-(2H-tetrazol-5-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 66907218
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-3-sulfonamide
CID 66907331
N-benzyl-3,4-difluoro-N-(3-methyl-1-benzothiophen-2-yl)benzenesulfonamide
CID 90338808
methyl 4-[[3-(cyclobutadienyl)-1-benzothiophen-2-yl]-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoate
CID 66907742
N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 66907234
4-[(3-acetyl-1-benzothiophen-2-yl)-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]sulfamoyl]benzoic acid
CID 66907554
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl-(3-formyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid
CID 87199009
2-[di(propan-2-yl)amino]-N-(3-methyl-1-benzothiophen-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanesulfonamide
CID 46833202

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid (CID 66907479) is 4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc(OC(F)F)cc2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12.
What is the InChIKey of 4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid?
The InChIKey is NIUDGRKFZKKLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO5S2/c1-15-20-4-2-3-5-21(20)33-22(15)27(14-16-6-10-18(11-7-16)32-24(25)26)34(30,31)19-12-8-17(9-13-19)23(28)29/h2-13,24H,14H2,1H3,(H,28,29).
What are the key properties of 4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid?
4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid has a molecular weight of 503.55 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)phenyl]methyl-(3-methyl-1-benzothiophen-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 66907479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).