3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid

C23H21NO7S — CID 58880278

IUPAC3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid
SMILESCOC(=O)c1cc(C(=O)O)cc(N(C)S(=O)(=O)c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C23H21NO7S/c1-24(19-13-17(22(25)26)12-18(14-19)23(27)30-2)32(28,29)21-10-8-20(9-11-21)31-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,25,26)
InChIKeyCFJYOEWVLZCBOX-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.58
Rot. Bonds8

About 3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid

3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 58880278) has the molecular formula C23H21NO7S and a molecular weight of 455.49 g/mol. Its IUPAC name is 3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid
PubChem CID58880278
Molecular FormulaC23H21NO7S
Molecular Weight455.49 g/mol
Exact Mass455.10
IUPAC Name3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid
SMILESCOC(=O)c1cc(C(=O)O)cc(N(C)S(=O)(=O)c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C23H21NO7S/c1-24(19-13-17(22(25)26)12-18(14-19)23(27)30-2)32(28,29)21-10-8-20(9-11-21)31-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,25,26)
InChIKeyCFJYOEWVLZCBOX-UHFFFAOYSA-N
XLogP3.58
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
N-[4-[(3-methoxyphenyl)methoxy]phenyl]-N-methylbenzenesulfonamide
CID 2489691
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
methyl 3-(hydroxymethyl)-5-phenylmethoxybenzoate
CID 24813623
4-(dimethylsulfamoyl)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 52685715
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
4-phenylmethoxybenzoic acid
CID 68896574
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
(4-phenylmethoxyphenyl) 3-[methoxy(methyl)sulfamoyl]benzoate
CID 71902045
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid (CID 58880278) is 3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid is COC(=O)c1cc(C(=O)O)cc(N(C)S(=O)(=O)c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is CFJYOEWVLZCBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7S/c1-24(19-13-17(22(25)26)12-18(14-19)23(27)30-2)32(28,29)21-10-8-20(9-11-21)31-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,25,26).
What are the key properties of 3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid?
3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 455.49 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 58880278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).