2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid

C27H28Cl2N2O6S — CID 24877345

IUPAC2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CC[N+]([O-])(Cc3cc(CC(=O)O)ccc3OCc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C27H28Cl2N2O6S/c1-19-2-7-24(8-3-19)38(35,36)30-10-12-31(34,13-11-30)17-22-14-20(15-27(32)33)4-9-26(22)37-18-21-5-6-23(28)16-25(21)29/h2-9,14,16H,10-13,15,17-18H2,1H3,(H,32,33)
InChIKeyLEOYQQGPNQFQAN-UHFFFAOYSA-N
MW579.50 g/mol
LogP5.03
Rot. Bonds9

About 2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid

2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid (PubChem CID 24877345) has the molecular formula C27H28Cl2N2O6S and a molecular weight of 579.50 g/mol. Its IUPAC name is 2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid
PubChem CID24877345
Molecular FormulaC27H28Cl2N2O6S
Molecular Weight579.50 g/mol
Exact Mass578.10
IUPAC Name2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CC[N+]([O-])(Cc3cc(CC(=O)O)ccc3OCc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C27H28Cl2N2O6S/c1-19-2-7-24(8-3-19)38(35,36)30-10-12-31(34,13-11-30)17-22-14-20(15-27(32)33)4-9-26(22)37-18-21-5-6-23(28)16-25(21)29/h2-9,14,16H,10-13,15,17-18H2,1H3,(H,32,33)
InChIKeyLEOYQQGPNQFQAN-UHFFFAOYSA-N
XLogP5.03
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid (CID 24877345) is 2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CC[N+]([O-])(Cc3cc(CC(=O)O)ccc3OCc3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid?
The InChIKey is LEOYQQGPNQFQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O6S/c1-19-2-7-24(8-3-19)38(35,36)30-10-12-31(34,13-11-30)17-22-14-20(15-27(32)33)4-9-26(22)37-18-21-5-6-23(28)16-25(21)29/h2-9,14,16H,10-13,15,17-18H2,1H3,(H,32,33).
What are the key properties of 2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid?
2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid has a molecular weight of 579.50 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dichlorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonyl-1-oxidopiperazin-1-ium-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 24877345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).