2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate

C21H18NO5S- — CID 6968685

IUPAC2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C21H19NO5S/c1-27-17-11-13-18(14-12-17)28(25,26)22(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)21(23)24/h2-14H,15H2,1H3,(H,23,24)/p-1
InChIKeyOHMIHTVYDBCNFQ-UHFFFAOYSA-M
MW396.44 g/mol
LogP2.45
Rot. Bonds7

About 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate

2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate (PubChem CID 6968685) has the molecular formula C21H18NO5S- and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
PubChem CID6968685
Molecular FormulaC21H18NO5S-
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)[O-])cc1
InChIInChI=1S/C21H19NO5S/c1-27-17-11-13-18(14-12-17)28(25,26)22(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)21(23)24/h2-14H,15H2,1H3,(H,23,24)/p-1
InChIKeyOHMIHTVYDBCNFQ-UHFFFAOYSA-M
XLogP2.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-propylbenzamide
CID 2194165
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(diethylsulfamoyl)phenyl]benzamide
CID 21372381
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(2-phenylpropyl)benzamide
CID 133185362
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(1-phenylpropyl)benzamide
CID 43876399
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-(3-methylphenyl)benzamide
CID 2262005
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 1284888
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 99644735
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46764222
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(3-ethoxyphenyl)methyl]benzamide
CID 99940224
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43878959
methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
CID 57229628
methyl 3-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4-methylbenzoate
CID 43880657

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate?
The IUPAC name of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate (CID 6968685) is 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate.
What is the SMILES notation for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate?
The canonical SMILES for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate is COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2C(=O)[O-])cc1.
What is the InChIKey of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate?
The InChIKey is OHMIHTVYDBCNFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19NO5S/c1-27-17-11-13-18(14-12-17)28(25,26)22(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)21(23)24/h2-14H,15H2,1H3,(H,23,24)/p-1.
What are the key properties of 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate?
2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate has a molecular weight of 396.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 6968685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).