4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

C28H25FN2O5S — CID 91937417

IUPAC4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(OCC3CC3)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIInChI=1S/C28H25FN2O5S/c1-18-24-5-3-2-4-22(24)15-30-27(18)31(37(34,35)23-11-9-21(10-12-23)28(32)33)16-20-8-13-26(25(29)14-20)36-17-19-6-7-19/h2-5,8-15,19H,6-7,16-17H2,1H3,(H,32,33)
InChIKeyRWBAQWYDQADKKP-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.56
Rot. Bonds9

About 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid

4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (PubChem CID 91937417) has the molecular formula C28H25FN2O5S and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
PubChem CID91937417
Molecular FormulaC28H25FN2O5S
Molecular Weight520.58 g/mol
Exact Mass520.15
IUPAC Name4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
SMILESCc1c(N(Cc2ccc(OCC3CC3)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12
InChIInChI=1S/C28H25FN2O5S/c1-18-24-5-3-2-4-22(24)15-30-27(18)31(37(34,35)23-11-9-21(10-12-23)28(32)33)16-20-8-13-26(25(29)14-20)36-17-19-6-7-19/h2-5,8-15,19H,6-7,16-17H2,1H3,(H,32,33)
InChIKeyRWBAQWYDQADKKP-UHFFFAOYSA-N
XLogP5.56
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid with MolForge

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Related Compounds

sodium 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937416
4-[(4-methylisoquinolin-3-yl)-[[4-[[1-(trifluoromethyl)cyclopropyl]methyl]phenyl]methyl]sulfamoyl]benzoic acid
CID 91937511
4-[(4-methylisoquinolin-3-yl)-[[4-(3,3,4,4,4-pentafluoro-2-hydroxybutan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937495
sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937401
4-[1,3-benzoxazol-2-ylmethyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937433
sodium 4-[[4-[cyclopropyl(difluoro)methyl]-3-fluorophenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoate
CID 91937551
sodium 4-[(4-methylisoquinolin-3-yl)-(quinolin-3-ylmethyl)sulfamoyl]benzoate
CID 91937478
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
4-[(5-chloro-1-ethylindol-2-yl)methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid
CID 91937475
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
CID 73438328
4-[(methoxyamino)methyl]-N-(4-methylisoquinolin-3-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 152593525
2-methyl-4-[[4-(trifluoromethoxy)phenyl]methyl-[4-(trifluoromethyl)isoquinolin-3-yl]sulfamoyl]benzoic acid
CID 131709581

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid (CID 91937417) is 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is Cc1c(N(Cc2ccc(OCC3CC3)c(F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)ncc2ccccc12.
What is the InChIKey of 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
The InChIKey is RWBAQWYDQADKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O5S/c1-18-24-5-3-2-4-22(24)15-30-27(18)31(37(34,35)23-11-9-21(10-12-23)28(32)33)16-20-8-13-26(25(29)14-20)36-17-19-6-7-19/h2-5,8-15,19H,6-7,16-17H2,1H3,(H,32,33).
What are the key properties of 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid?
4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid has a molecular weight of 520.58 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclopropylmethoxy)-3-fluorophenyl]methyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 91937417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).