3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid

C19H19Cl2N3O7S — CID 59260893

IUPAC3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Oc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C19H19Cl2N3O7S/c20-13-9-14(21)11-16(10-13)31-17-2-1-15(24(27)28)12-18(17)32(29,30)23-7-5-22(6-8-23)4-3-19(25)26/h1-2,9-12H,3-8H2,(H,25,26)
InChIKeySOBXXPDVTMDHGL-UHFFFAOYSA-N
MW504.35 g/mol
LogP3.47
Rot. Bonds8

About 3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid

3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid (PubChem CID 59260893) has the molecular formula C19H19Cl2N3O7S and a molecular weight of 504.35 g/mol. Its IUPAC name is 3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid
PubChem CID59260893
Molecular FormulaC19H19Cl2N3O7S
Molecular Weight504.35 g/mol
Exact Mass503.03
IUPAC Name3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Oc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C19H19Cl2N3O7S/c20-13-9-14(21)11-16(10-13)31-17-2-1-15(24(27)28)12-18(17)32(29,30)23-7-5-22(6-8-23)4-3-19(25)26/h1-2,9-12H,3-8H2,(H,25,26)
InChIKeySOBXXPDVTMDHGL-UHFFFAOYSA-N
XLogP3.47
TPSA130.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.35
LogP ≤ 53.47
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

1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
[2-(3,5-dichlorophenoxy)-5-nitrophenyl]methanol
CID 43622036
4-(3,5-dichlorophenoxy)-3-[4-(3-methoxypropyl)piperazin-1-yl]sulfonylbenzonitrile;hydrochloride
CID 66974908
4-[2-(4-chloro-2-nitrophenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 24507974
1-cyclopentyl-4-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260936
2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide
CID 59260852
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 59260755
1-benzyl-4-(5-nitro-2-propan-2-ylphenyl)sulfonylpiperazine
CID 21210150
ethyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 4089047
3-(4-nitro-2-piperazin-1-ylsulfonylphenoxy)aniline
CID 59260778
1-(2,5-dimethoxyphenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8803994
methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid (CID 59260893) is 3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Oc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid?
The InChIKey is SOBXXPDVTMDHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O7S/c20-13-9-14(21)11-16(10-13)31-17-2-1-15(24(27)28)12-18(17)32(29,30)23-7-5-22(6-8-23)4-3-19(25)26/h1-2,9-12H,3-8H2,(H,25,26).
What are the key properties of 3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid?
3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid has a molecular weight of 504.35 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 59260893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).