benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate

C32H29F4NO8S — CID 155578355

IUPACbenzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2C(=O)OCc2ccccc2)c(OC)c1
InChIInChI=1S/C32H29F4NO8S/c1-41-22-12-10-20(24(14-22)43-3)16-37(17-21-11-13-23(42-2)15-25(21)44-4)46(39,40)31-26(27(33)28(34)29(35)30(31)36)32(38)45-18-19-8-6-5-7-9-19/h5-15H,16-18H2,1-4H3
InChIKeyGYUFULAHCOWPHR-UHFFFAOYSA-N
MW663.64 g/mol
LogP6.03
Rot. Bonds13

About benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate

benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate (PubChem CID 155578355) has the molecular formula C32H29F4NO8S and a molecular weight of 663.64 g/mol. Its IUPAC name is benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Namebenzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate
PubChem CID155578355
Molecular FormulaC32H29F4NO8S
Molecular Weight663.64 g/mol
Exact Mass663.16
IUPAC Namebenzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2C(=O)OCc2ccccc2)c(OC)c1
InChIInChI=1S/C32H29F4NO8S/c1-41-22-12-10-20(24(14-22)43-3)16-37(17-21-11-13-23(42-2)15-25(21)44-4)46(39,40)31-26(27(33)28(34)29(35)30(31)36)32(38)45-18-19-8-6-5-7-9-19/h5-15H,16-18H2,1-4H3
InChIKeyGYUFULAHCOWPHR-UHFFFAOYSA-N
XLogP6.03
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.64
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,3,4,5-tetrafluoro-6-[(3-fluoro-4-methoxyphenyl)sulfamoyl]benzoate
CID 155578382
(4-bromophenyl) N-benzyl-N-[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66573570
(4-hydroxyphenyl) N,N-bis[(2,4-dimethoxyphenyl)methyl]sulfamate
CID 66574429
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
N-benzyl-2-(2,4-dimethoxyphenyl)-N-methylacetamide
CID 110767880
[3-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-6-fluoro-2-methylphenyl]boronic acid
CID 176706482
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
(2,4-dimethoxyphenyl)methyl-methylcarbamic acid
CID 115170960
benzyl N-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-N-[(2,4-dimethoxyphenyl)methyl]carbamate
CID 77309575
N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 39423483
N-(benzylcarbamoyl)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 2698946
benzyl 2-iodo-5-methoxybenzoate
CID 172646545

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate?
The IUPAC name of benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate (CID 155578355) is benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate.
What is the SMILES notation for benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate?
The canonical SMILES for benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2C(=O)OCc2ccccc2)c(OC)c1.
What is the InChIKey of benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate?
The InChIKey is GYUFULAHCOWPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4NO8S/c1-41-22-12-10-20(24(14-22)43-3)16-37(17-21-11-13-23(42-2)15-25(21)44-4)46(39,40)31-26(27(33)28(34)29(35)30(31)36)32(38)45-18-19-8-6-5-7-9-19/h5-15H,16-18H2,1-4H3.
What are the key properties of benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate?
benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate has a molecular weight of 663.64 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[bis[(2,4-dimethoxyphenyl)methyl]sulfamoyl]-3,4,5,6-tetrafluorobenzoate is sourced from PubChem (CID 155578355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).