benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate

C30H28FNO4S — CID 154721511

IUPACbenzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(C)c(C)c2-c2c(F)cccc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H28FNO4S/c1-19-13-15-24(16-14-19)37(34,35)32-27-17-20(2)21(3)22(4)28(27)29-25(11-8-12-26(29)31)30(33)36-18-23-9-6-5-7-10-23/h5-17,32H,18H2,1-4H3
InChIKeyNOMIKWOAXKGRNR-UHFFFAOYSA-N
MW517.62 g/mol
LogP6.88
Rot. Bonds7

About benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate

benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate (PubChem CID 154721511) has the molecular formula C30H28FNO4S and a molecular weight of 517.62 g/mol. Its IUPAC name is benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate.

Molecular Properties

Compound Namebenzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
PubChem CID154721511
Molecular FormulaC30H28FNO4S
Molecular Weight517.62 g/mol
Exact Mass517.17
IUPAC Namebenzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2cc(C)c(C)c(C)c2-c2c(F)cccc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C30H28FNO4S/c1-19-13-15-24(16-14-19)37(34,35)32-27-17-20(2)21(3)22(4)28(27)29-25(11-8-12-26(29)31)30(33)36-18-23-9-6-5-7-10-23/h5-17,32H,18H2,1-4H3
InChIKeyNOMIKWOAXKGRNR-UHFFFAOYSA-N
XLogP6.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)benzenesulfonamide
CID 2227042
Methyl 4-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate
CID 57403084
N-[3-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide
CID 164609698
N-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]-4-methylbenzenesulfonamide
CID 164610460
N-[4-(7-fluoro-1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
CID 164619316
Methyl 4-{[(2,3,5,6-tetramethylphenyl)sulfonyl]amino}benzoate
CID 2980100
2,4-dimethyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)benzenesulfonamide
CID 3305045
Methyl 3-[4-(naphthalen-2-ylsulfonylamino)phenyl]benzoate
CID 57390826
4-methyl-N-[4-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzenesulfonamide
CID 164628038
Ethyl 4-[(4-methylphenyl)sulfonylamino]benzoate
CID 261559
Butyl 4-{[(4-methylphenyl)sulfonyl]amino}benzoate
CID 2056259
Butyl 4-{[(4-fluorophenyl)sulfonyl]amino}benzoate
CID 1744627

Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate?
The IUPAC name of benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate (CID 154721511) is benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate.
What is the SMILES notation for benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate?
The canonical SMILES for benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate is Cc1ccc(S(=O)(=O)Nc2cc(C)c(C)c(C)c2-c2c(F)cccc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate?
The InChIKey is NOMIKWOAXKGRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO4S/c1-19-13-15-24(16-14-19)37(34,35)32-27-17-20(2)21(3)22(4)28(27)29-25(11-8-12-26(29)31)30(33)36-18-23-9-6-5-7-10-23/h5-17,32H,18H2,1-4H3.
What are the key properties of benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate?
benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate has a molecular weight of 517.62 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluoro-2-[2,3,4-trimethyl-6-[(4-methylphenyl)sulfonylamino]phenyl]benzoate is sourced from PubChem (CID 154721511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).