methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate

C22H21N3O7S2 — CID 175695375

IUPACmethyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccccc2NC(=O)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H21N3O7S2/c1-32-21(26)17-11-13-18(14-12-17)24-34(30,31)20-10-6-5-9-19(20)23-22(27)25-33(28,29)15-16-7-3-2-4-8-16/h2-14,24H,15H2,1H3,(H2,23,25,27)
InChIKeyWBMNSFBKDUCGID-UHFFFAOYSA-N
MW503.56 g/mol
LogP2.93
Rot. Bonds8

About methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate

methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate (PubChem CID 175695375) has the molecular formula C22H21N3O7S2 and a molecular weight of 503.56 g/mol. Its IUPAC name is methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate
PubChem CID175695375
Molecular FormulaC22H21N3O7S2
Molecular Weight503.56 g/mol
Exact Mass503.08
IUPAC Namemethyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccccc2NC(=O)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C22H21N3O7S2/c1-32-21(26)17-11-13-18(14-12-17)24-34(30,31)20-10-6-5-9-19(20)23-22(27)25-33(28,29)15-16-7-3-2-4-8-16/h2-14,24H,15H2,1H3,(H2,23,25,27)
InChIKeyWBMNSFBKDUCGID-UHFFFAOYSA-N
XLogP2.93
TPSA147.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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methyl 4-[(4-chlorophenyl)sulfamoylmethyl]benzoate
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methyl 4-[[4-[(4-bromophenyl)sulfamoyl]phenyl]sulfamoylmethyl]benzoate
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ethyl 4-[[2,4-bis(phenylcarbamoylamino)phenyl]sulfonylamino]benzoate
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methyl 4-[(4-ethylphenyl)sulfamoyl]benzoate
CID 26487109
methyl 4-[[4-(diethylaminomethyl)phenyl]sulfamoylmethyl]benzoate
CID 92681479
methyl 4-[(2-azidophenyl)sulfonylamino]benzoate
CID 102236482
methyl 4-[(1-cyclopentyl-3-phenylpyrazol-4-yl)sulfonylamino]benzoate
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N-[4-(benzylsulfonylamino)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate?
The IUPAC name of methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate (CID 175695375) is methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2ccccc2NC(=O)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate?
The InChIKey is WBMNSFBKDUCGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7S2/c1-32-21(26)17-11-13-18(14-12-17)24-34(30,31)20-10-6-5-9-19(20)23-22(27)25-33(28,29)15-16-7-3-2-4-8-16/h2-14,24H,15H2,1H3,(H2,23,25,27).
What are the key properties of methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate?
methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate has a molecular weight of 503.56 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(benzylsulfonylcarbamoylamino)phenyl]sulfonylamino]benzoate is sourced from PubChem (CID 175695375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).