2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid

C21H18ClN3O6S — CID 59644637

IUPAC2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
SMILESNC(=O)Nc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN3O6S/c22-14-4-7-17(8-5-14)32(29,30)25-18-12-15(24-21(23)28)6-9-19(18)31-16-3-1-2-13(10-16)11-20(26)27/h1-10,12,25H,11H2,(H,26,27)(H3,23,24,28)
InChIKeyMPZYHKMDSLEXKK-UHFFFAOYSA-N
MW475.91 g/mol
LogP4.05
Rot. Bonds8

About 2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid

2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid (PubChem CID 59644637) has the molecular formula C21H18ClN3O6S and a molecular weight of 475.91 g/mol. Its IUPAC name is 2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
PubChem CID59644637
Molecular FormulaC21H18ClN3O6S
Molecular Weight475.91 g/mol
Exact Mass475.06
IUPAC Name2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
SMILESNC(=O)Nc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H18ClN3O6S/c22-14-4-7-17(8-5-14)32(29,30)25-18-12-15(24-21(23)28)6-9-19(18)31-16-3-1-2-13(10-16)11-20(26)27/h1-10,12,25H,11H2,(H,26,27)(H3,23,24,28)
InChIKeyMPZYHKMDSLEXKK-UHFFFAOYSA-N
XLogP4.05
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 45486034
N-[4-[(5-chloro-2-phenoxyphenyl)sulfamoyl]phenyl]acetamide
CID 2205494
methyl 2-[4-[(5-chloro-2-phenoxyphenyl)sulfamoyl]phenoxy]acetate
CID 126252916
3-[(5-chloro-2-phenoxyphenyl)sulfamoyl]benzoic acid
CID 45464935
2-[4-[(3-chlorophenyl)sulfamoyl]phenyl]acetic acid
CID 43440440
2-[3-[(4-chlorophenyl)sulfonylamino]phenoxy]acetic acid
CID 17341772
N-[5-chloro-2-(4-chlorophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370059
2-[3-[2-(4-chlorophenoxy)ethoxy]phenyl]acetic acid
CID 61398226
2-chloro-N-[3-(methanesulfonamido)-4-phenoxyphenyl]acetamide
CID 15285980
2-[2-[2-[4-[(4-chlorophenyl)sulfonylamino]phenoxy]ethoxy]phenyl]acetic acid
CID 68687829
N-(5-chloro-2-phenoxyphenyl)-2-[4-[(3,4-dimethylphenyl)sulfamoyl]phenoxy]acetamide
CID 126383436
2-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]acetic acid
CID 69449790

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid (CID 59644637) is 2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid is NC(=O)Nc1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
The InChIKey is MPZYHKMDSLEXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O6S/c22-14-4-7-17(8-5-14)32(29,30)25-18-12-15(24-21(23)28)6-9-19(18)31-16-3-1-2-13(10-16)11-20(26)27/h1-10,12,25H,11H2,(H,26,27)(H3,23,24,28).
What are the key properties of 2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid?
2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid has a molecular weight of 475.91 g/mol, XLogP of 4.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 59644637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).