2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid

C38H42Cl2N4O8S2 — CID 67134679

IUPAC2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid
SMILESCC(c1cc(Cl)ccc1OC(Oc1ccc(Cl)cc1C(C)N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C38H42Cl2N4O8S2/c1-27(41-17-21-43(22-18-41)53(47,48)31-9-5-3-6-10-31)33-25-29(39)13-15-35(33)51-38(37(45)46)52-36-16-14-30(40)26-34(36)28(2)42-19-23-44(24-20-42)54(49,50)32-11-7-4-8-12-32/h3-16,25-28,38H,17-24H2,1-2H3,(H,45,46)
InChIKeyPRXDQBOLCMZQDF-UHFFFAOYSA-N
MW817.81 g/mol
LogP6.00
Rot. Bonds13

About 2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid

2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid (PubChem CID 67134679) has the molecular formula C38H42Cl2N4O8S2 and a molecular weight of 817.81 g/mol. Its IUPAC name is 2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid
PubChem CID67134679
Molecular FormulaC38H42Cl2N4O8S2
Molecular Weight817.81 g/mol
Exact Mass816.18
IUPAC Name2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid
SMILESCC(c1cc(Cl)ccc1OC(Oc1ccc(Cl)cc1C(C)N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C38H42Cl2N4O8S2/c1-27(41-17-21-43(22-18-41)53(47,48)31-9-5-3-6-10-31)33-25-29(39)13-15-35(33)51-38(37(45)46)52-36-16-14-30(40)26-34(36)28(2)42-19-23-44(24-20-42)54(49,50)32-11-7-4-8-12-32/h3-16,25-28,38H,17-24H2,1-2H3,(H,45,46)
InChIKeyPRXDQBOLCMZQDF-UHFFFAOYSA-N
XLogP6.00
TPSA137.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.81
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid?
The IUPAC name of 2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid (CID 67134679) is 2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid.
What is the SMILES notation for 2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid?
The canonical SMILES for 2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid is CC(c1cc(Cl)ccc1OC(Oc1ccc(Cl)cc1C(C)N1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid?
The InChIKey is PRXDQBOLCMZQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl2N4O8S2/c1-27(41-17-21-43(22-18-41)53(47,48)31-9-5-3-6-10-31)33-25-29(39)13-15-35(33)51-38(37(45)46)52-36-16-14-30(40)26-34(36)28(2)42-19-23-44(24-20-42)54(49,50)32-11-7-4-8-12-32/h3-16,25-28,38H,17-24H2,1-2H3,(H,45,46).
What are the key properties of 2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid?
2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid has a molecular weight of 817.81 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-[1-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-4-chlorophenoxy]acetic acid is sourced from PubChem (CID 67134679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).