methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate

C22H19NO6S — CID 130466969

IUPACmethyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(NC(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C22H19NO6S/c1-28-21(24)17-9-7-16(8-10-17)15-30(26,27)20-13-11-18(12-14-20)23-22(25)29-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,23,25)
InChIKeyFKSJMKNIQBSYJF-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.06
Rot. Bonds6

About methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate

methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate (PubChem CID 130466969) has the molecular formula C22H19NO6S and a molecular weight of 425.46 g/mol. Its IUPAC name is methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate
PubChem CID130466969
Molecular FormulaC22H19NO6S
Molecular Weight425.46 g/mol
Exact Mass425.09
IUPAC Namemethyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)c2ccc(NC(=O)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C22H19NO6S/c1-28-21(24)17-9-7-16(8-10-17)15-30(26,27)20-13-11-18(12-14-20)23-22(25)29-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,23,25)
InChIKeyFKSJMKNIQBSYJF-UHFFFAOYSA-N
XLogP4.06
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl 4-(methoxycarbonylamino)benzoate
CID 17123939
methyl 2-[4-(phenoxycarbonylamino)phenyl]acetate
CID 10957066
methyl 4-(benzylsulfonylamino)benzoate
CID 743645
methyl 4-[[4-[[(1S)-1-(2-chloro-3-methylphenyl)ethyl]carbamoylamino]phenyl]sulfonylmethyl]benzoate
CID 130473628
phenyl N-(4-carbamoylphenyl)carbamate
CID 60631229
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
phenyl N-(4-iodophenyl)carbamate
CID 73442286
phenyl N-[4-[(propan-2-ylamino)methyl]phenyl]carbamate
CID 106911564
phenyl N-(4-pentylphenyl)carbamate
CID 60630597
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate
CID 66877242
methyl 4-[(4-pyridin-1-ium-3-yloxyphenyl)carbamoyloxy]benzoate chloride
CID 110188422

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate (CID 130466969) is methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)c2ccc(NC(=O)Oc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate?
The InChIKey is FKSJMKNIQBSYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6S/c1-28-21(24)17-9-7-16(8-10-17)15-30(26,27)20-13-11-18(12-14-20)23-22(25)29-19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,23,25).
What are the key properties of methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate?
methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate has a molecular weight of 425.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(phenoxycarbonylamino)phenyl]sulfonylmethyl]benzoate is sourced from PubChem (CID 130466969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).