2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid

C21H22N4O6S — CID 59644700

IUPAC2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C21H22N4O6S/c1-3-22-21(28)15-7-8-18(31-16-6-4-5-14(9-16)10-20(26)27)17(11-15)24-32(29,30)19-12-25(2)13-23-19/h4-9,11-13,24H,3,10H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyYCPCKYVAEOQSGC-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.39
Rot. Bonds9

About 2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid

2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid (PubChem CID 59644700) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid
PubChem CID59644700
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid
SMILESCCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2cn(C)cn2)c1
InChIInChI=1S/C21H22N4O6S/c1-3-22-21(28)15-7-8-18(31-16-6-4-5-14(9-16)10-20(26)27)17(11-15)24-32(29,30)19-12-25(2)13-23-19/h4-9,11-13,24H,3,10H2,1-2H3,(H,22,28)(H,26,27)
InChIKeyYCPCKYVAEOQSGC-UHFFFAOYSA-N
XLogP2.39
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[2-[[4-(ethylcarbamoyl)-2-methylphenyl]sulfonylamino]phenoxy]phenyl]acetic acid
CID 69488395
2-[3-[4-amino-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 45486034
N-[(2-chloro-6-phenoxyphenyl)methyl]-1-methylimidazole-4-sulfonamide
CID 2811920
2-[3-[4-(carbamoylamino)-2-[(4-chlorophenyl)sulfonylamino]phenoxy]phenyl]acetic acid
CID 59644637
2-[2-[2-(benzenesulfonamido)-4-(2-methoxyethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 69076493
3-(2,4-dimethylphenoxy)-N-ethylbenzamide
CID 12941864
2-[3-(ethylcarbamoyloxy)phenyl]acetic acid
CID 144799433
N-[6-(2-chloro-3-propoxyphenoxy)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-1-methylimidazole-4-sulfonamide
CID 118896513
6-[3-[1,3-dimethyl-6-[(1-methylimidazol-4-yl)sulfonylamino]-2-oxobenzimidazol-5-yl]oxy-5-propoxyphenoxy]hexylcarbamic acid
CID 118896551
2-[3-chloro-4-[4-(ethylcarbamoyl)-2-[(4-methylphenyl)sulfanylamino]phenoxy]phenyl]acetic acid
CID 143829497
2-[3-[3-amino-2-(2,4-dichloro-5-methylphenyl)sulfonyl-4-(ethylcarbamoyl)phenoxy]phenyl]acetic acid
CID 174544606
3-(2-chloro-4-methylphenoxy)-N-ethylbenzamide
CID 12941937

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid (CID 59644700) is 2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid is CCNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2cn(C)cn2)c1.
What is the InChIKey of 2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid?
The InChIKey is YCPCKYVAEOQSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-3-22-21(28)15-7-8-18(31-16-6-4-5-14(9-16)10-20(26)27)17(11-15)24-32(29,30)19-12-25(2)13-23-19/h4-9,11-13,24H,3,10H2,1-2H3,(H,22,28)(H,26,27).
What are the key properties of 2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid?
2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid has a molecular weight of 458.50 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(ethylcarbamoyl)-2-[(1-methylimidazol-4-yl)sulfonylamino]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 59644700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).