2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid

C21H19Cl2NO7S — CID 58339399

IUPAC2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19Cl2NO7S/c22-15-2-6-18(7-3-15)32(29,30)24-11-17(25)5-1-13(21(24)28)9-14-10-16(23)4-8-19(14)31-12-20(26)27/h2-4,6-8,10,13H,1,5,9,11-12H2,(H,26,27)
InChIKeyMRMKFULZQPEZKT-UHFFFAOYSA-N
MW500.36 g/mol
LogP3.20
Rot. Bonds7

About 2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid (PubChem CID 58339399) has the molecular formula C21H19Cl2NO7S and a molecular weight of 500.36 g/mol. Its IUPAC name is 2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid
PubChem CID58339399
Molecular FormulaC21H19Cl2NO7S
Molecular Weight500.36 g/mol
Exact Mass499.03
IUPAC Name2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C21H19Cl2NO7S/c22-15-2-6-18(7-3-15)32(29,30)24-11-17(25)5-1-13(21(24)28)9-14-10-16(23)4-8-19(14)31-12-20(26)27/h2-4,6-8,10,13H,1,5,9,11-12H2,(H,26,27)
InChIKeyMRMKFULZQPEZKT-UHFFFAOYSA-N
XLogP3.20
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-[[2-(methoxymethoxy)-5-methylphenyl]methyl]azepane-2,6-dione
CID 58339367
2-chloro-5-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]sulfonylbenzoic acid
CID 58339387
1-(3-amino-4-chlorophenyl)sulfonyl-3-[(5-chloro-2-methoxyphenyl)methyl]azepane-2,6-dione
CID 58339278
1-(4-chlorophenyl)sulfonyl-3-[(3,5-dichlorophenyl)methyl]azepane-2,6-dione
CID 58339381
1-(4-chlorophenyl)sulfonyl-3-(naphthalen-2-ylmethyl)azepane-2,6-dione
CID 58339163
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
2-[4-chloro-2-[(cyclopropylamino)methyl]phenoxy]acetic acid
CID 102535926
3-[(5-chloro-2-methoxyphenyl)methyl]-1-[2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]acetyl]azepane-2,6-dione
CID 58339215
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride
CID 66935524
2-[4-chloro-2-[[4-(methanesulfonamido)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 135107410
(2S)-4-[3-[(5-chloro-2-methoxyphenyl)methyl]-2,6-dioxoazepan-1-yl]-2-methyl-4-oxo-N-phenylbutanamide
CID 58339407
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11655157

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid (CID 58339399) is 2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1CC1CCC(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid?
The InChIKey is MRMKFULZQPEZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO7S/c22-15-2-6-18(7-3-15)32(29,30)24-11-17(25)5-1-13(21(24)28)9-14-10-16(23)4-8-19(14)31-12-20(26)27/h2-4,6-8,10,13H,1,5,9,11-12H2,(H,26,27).
What are the key properties of 2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid has a molecular weight of 500.36 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[1-(4-chlorophenyl)sulfonyl-2,6-dioxoazepan-3-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 58339399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).