4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid

C20H16ClNO5S — CID 2241575

IUPAC4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C20H16ClNO5S/c21-18-3-1-2-4-19(18)27-16-9-11-17(12-10-16)28(25,26)22-13-14-5-7-15(8-6-14)20(23)24/h1-12,22H,13H2,(H,23,24)
InChIKeyNSXMPQYOUHHCQB-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.31
Rot. Bonds7

About 4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid

4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid (PubChem CID 2241575) has the molecular formula C20H16ClNO5S and a molecular weight of 417.87 g/mol. Its IUPAC name is 4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid
PubChem CID2241575
Molecular FormulaC20H16ClNO5S
Molecular Weight417.87 g/mol
Exact Mass417.04
IUPAC Name4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C20H16ClNO5S/c21-18-3-1-2-4-19(18)27-16-9-11-17(12-10-16)28(25,26)22-13-14-5-7-15(8-6-14)20(23)24/h1-12,22H,13H2,(H,23,24)
InChIKeyNSXMPQYOUHHCQB-UHFFFAOYSA-N
XLogP4.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-({[(4-Methoxyphenyl)sulfonyl]amino}methyl)benzoic acid
CID 3244452
4-(((4-(2-Methoxyphenoxy)phenyl)sulfonamido)methyl)benzoic acid
CID 44669135
3-((4-(2-Chlorophenoxy)phenyl)sulfonamido)benzoic acid
CID 3530953
4-((4-(2-Chlorophenoxy)phenyl)sulfonamido)benzoic acid
CID 3530954
cis-(1R,2S)-2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 177662141
3-Chloro-5-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]benzoic acid
CID 177662258
2-[[4-(2-Chlorophenoxy)phenyl]sulfonylamino]-3,4,5-trifluorobenzoic acid
CID 177662926
trans-(1S,2S)-2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 177663792
trans-(1R,2R)-2-[[4-(2-chlorophenoxy)phenyl]sulfonylamino]cyclohexane-1-carboxylic acid
CID 177663842
5-Chloro-2-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid
CID 177664299
2-[[4-(2-Chlorophenoxy)phenyl]sulfonylamino]-3,4-difluorobenzoic acid
CID 177664720
N-([4-(2-Chlorophenoxy)phenyl]sulfonyl)phenylalanine
CID 4118743

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid (CID 2241575) is 4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid is O=C(O)c1ccc(CNS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)cc1.
What is the InChIKey of 4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid?
The InChIKey is NSXMPQYOUHHCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5S/c21-18-3-1-2-4-19(18)27-16-9-11-17(12-10-16)28(25,26)22-13-14-5-7-15(8-6-14)20(23)24/h1-12,22H,13H2,(H,23,24).
What are the key properties of 4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid?
4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid has a molecular weight of 417.87 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 2241575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).