methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate

C23H23NO4S — CID 100570774

IUPACmethyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)ccc1C
InChIInChI=1S/C23H23NO4S/c1-16-9-12-19(13-10-16)22(18-7-5-4-6-8-18)24-29(26,27)20-14-11-17(2)21(15-20)23(25)28-3/h4-15,22,24H,1-3H3/t22-/m1/s1
InChIKeyPBJXBSSRWHVIQW-JOCHJYFZSA-N
MW409.51 g/mol
LogP4.16
Rot. Bonds6

About methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate

methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate (PubChem CID 100570774) has the molecular formula C23H23NO4S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
PubChem CID100570774
Molecular FormulaC23H23NO4S
Molecular Weight409.51 g/mol
Exact Mass409.13
IUPAC Namemethyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)ccc1C
InChIInChI=1S/C23H23NO4S/c1-16-9-12-19(13-10-16)22(18-7-5-4-6-8-18)24-29(26,27)20-14-11-17(2)21(15-20)23(25)28-3/h4-15,22,24H,1-3H3/t22-/m1/s1
InChIKeyPBJXBSSRWHVIQW-JOCHJYFZSA-N
XLogP4.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-methyl-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 43908516
methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
CID 100657490
3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 43885368
methyl 5-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate
CID 133265218
methyl 5-[[(1S)-1-(4-ethylphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100500705
methyl 5-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100763986
N-[4-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]phenyl]acetamide
CID 78686932
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
methyl 2-methyl-5-(2-phenylsulfanylethylsulfamoyl)benzoate
CID 100695565
methyl 5-[1-(4-methoxyphenyl)propylsulfamoyl]-2-methylbenzoate
CID 133161339
N-[(S)-(3,4-dimethylphenyl)-phenylmethyl]benzenesulfonamide
CID 26528903

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate (CID 100570774) is methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)ccc1C.
What is the InChIKey of methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate?
The InChIKey is PBJXBSSRWHVIQW-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H23NO4S/c1-16-9-12-19(13-10-16)22(18-7-5-4-6-8-18)24-29(26,27)20-14-11-17(2)21(15-20)23(25)28-3/h4-15,22,24H,1-3H3/t22-/m1/s1.
What are the key properties of methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate?
methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate has a molecular weight of 409.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[[(R)-(4-methylphenyl)-phenylmethyl]sulfamoyl]benzoate is sourced from PubChem (CID 100570774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).