2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid

C20H22ClN3O7S — CID 11605462

IUPAC2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22ClN3O7S/c21-17-5-6-19(31-13-20(25)26)16(11-17)12-22-7-9-23(10-8-22)32(29,30)14-15-3-1-2-4-18(15)24(27)28/h1-6,11H,7-10,12-14H2,(H,25,26)
InChIKeyHJYFIAQSJJSCJD-UHFFFAOYSA-N
MW483.93 g/mol
LogP2.36
Rot. Bonds9

About 2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 11605462) has the molecular formula C20H22ClN3O7S and a molecular weight of 483.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID11605462
Molecular FormulaC20H22ClN3O7S
Molecular Weight483.93 g/mol
Exact Mass483.09
IUPAC Name2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H22ClN3O7S/c21-17-5-6-19(31-13-20(25)26)16(11-17)12-22-7-9-23(10-8-22)32(29,30)14-15-3-1-2-4-18(15)24(27)28/h1-6,11H,7-10,12-14H2,(H,25,26)
InChIKeyHJYFIAQSJJSCJD-UHFFFAOYSA-N
XLogP2.36
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11655157
2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69351894
2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 87801849
1-[(4-tert-butylphenyl)methyl]-4-[(2-nitrophenyl)methylsulfonyl]piperazine
CID 3765997
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
2-[4-chloro-2-[[4-(methanesulfonamido)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 135107410
2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 69350386
[2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate
CID 140537615
1-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 26870152
2-[4-chloro-2-[[4-[(3-chlorophenyl)methylsulfinyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69350615
2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11633154

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid (CID 11605462) is 2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is HJYFIAQSJJSCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O7S/c21-17-5-6-19(31-13-20(25)26)16(11-17)12-22-7-9-23(10-8-22)32(29,30)14-15-3-1-2-4-18(15)24(27)28/h1-6,11H,7-10,12-14H2,(H,25,26).
What are the key properties of 2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 483.93 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 11605462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).