methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate

C31H29F3N2O5S — CID 118234676

IUPACmethyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(c2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1C(C)C
InChIInChI=1S/C31H29F3N2O5S/c1-18(2)26-16-23(14-15-25(26)30(37)40-3)42(38,39)36-28(20-10-12-22(13-11-20)41-31(32,33)34)29-27(19-8-9-19)24-7-5-4-6-21(24)17-35-29/h4-7,10-19,28,36H,8-9H2,1-3H3
InChIKeyPUSNZXQKOHWOJJ-UHFFFAOYSA-N
MW598.64 g/mol
LogP6.99
Rot. Bonds9

About methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate

methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate (PubChem CID 118234676) has the molecular formula C31H29F3N2O5S and a molecular weight of 598.64 g/mol. Its IUPAC name is methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate
PubChem CID118234676
Molecular FormulaC31H29F3N2O5S
Molecular Weight598.64 g/mol
Exact Mass598.17
IUPAC Namemethyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC(c2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1C(C)C
InChIInChI=1S/C31H29F3N2O5S/c1-18(2)26-16-23(14-15-25(26)30(37)40-3)42(38,39)36-28(20-10-12-22(13-11-20)41-31(32,33)34)29-27(19-8-9-19)24-7-5-4-6-21(24)17-35-29/h4-7,10-19,28,36H,8-9H2,1-3H3
InChIKeyPUSNZXQKOHWOJJ-UHFFFAOYSA-N
XLogP6.99
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.64
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate with MolForge

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Related Compounds

4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-methylbenzoic acid
CID 73438328
methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 171593332
4-bromo-N-(4-cyclopropylisoquinolin-3-yl)-3-(methoxymethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 118234690
methyl 2-propan-2-yl-5-(trifluoromethoxy)benzoate
CID 18925610
2-chloro-4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]oxybenzoic acid
CID 134354498
4-[(4-cyclopropylisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfinamoyl]benzoic acid
CID 134354477
N-[(S)-(4-methoxyphenyl)-phenylmethyl]naphthalene-2-sulfonamide
CID 1259617
N-[1-(3-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3341843
3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 34112734
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 60726679
N-[1-(2-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 4828145
N-[(S)-(2-methylcyclopropyl)-phenylmethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 164861832

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate?
The IUPAC name of methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate (CID 118234676) is methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate.
What is the SMILES notation for methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate?
The canonical SMILES for methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate is COC(=O)c1ccc(S(=O)(=O)NC(c2ccc(OC(F)(F)F)cc2)c2ncc3ccccc3c2C2CC2)cc1C(C)C.
What is the InChIKey of methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate?
The InChIKey is PUSNZXQKOHWOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N2O5S/c1-18(2)26-16-23(14-15-25(26)30(37)40-3)42(38,39)36-28(20-10-12-22(13-11-20)41-31(32,33)34)29-27(19-8-9-19)24-7-5-4-6-21(24)17-35-29/h4-7,10-19,28,36H,8-9H2,1-3H3.
What are the key properties of methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate?
methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate has a molecular weight of 598.64 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-cyclopropylisoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]-2-propan-2-ylbenzoate is sourced from PubChem (CID 118234676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).