2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole

C22H22Cl2N4O4S2 — CID 87551035

IUPAC2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole
SMILESCc1cc(S(=O)(=O)N2CCN(c3nc(C(C)c4ccc([N+](=O)[O-])cc4)cs3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N4O4S2/c1-14-11-21(19(24)12-18(14)23)34(31,32)27-9-7-26(8-10-27)22-25-20(13-33-22)15(2)16-3-5-17(6-4-16)28(29)30/h3-6,11-13,15H,7-10H2,1-2H3
InChIKeyFRXVDUYMCOXCJJ-UHFFFAOYSA-N
MW541.48 g/mol
LogP5.33
Rot. Bonds6

About 2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole

2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole (PubChem CID 87551035) has the molecular formula C22H22Cl2N4O4S2 and a molecular weight of 541.48 g/mol. Its IUPAC name is 2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole
PubChem CID87551035
Molecular FormulaC22H22Cl2N4O4S2
Molecular Weight541.48 g/mol
Exact Mass540.05
IUPAC Name2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole
SMILESCc1cc(S(=O)(=O)N2CCN(c3nc(C(C)c4ccc([N+](=O)[O-])cc4)cs3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N4O4S2/c1-14-11-21(19(24)12-18(14)23)34(31,32)27-9-7-26(8-10-27)22-25-20(13-33-22)15(2)16-3-5-17(6-4-16)28(29)30/h3-6,11-13,15H,7-10H2,1-2H3
InChIKeyFRXVDUYMCOXCJJ-UHFFFAOYSA-N
XLogP5.33
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.33
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole?
The IUPAC name of 2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole (CID 87551035) is 2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole is Cc1cc(S(=O)(=O)N2CCN(c3nc(C(C)c4ccc([N+](=O)[O-])cc4)cs3)CC2)c(Cl)cc1Cl.
What is the InChIKey of 2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole?
The InChIKey is FRXVDUYMCOXCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O4S2/c1-14-11-21(19(24)12-18(14)23)34(31,32)27-9-7-26(8-10-27)22-25-20(13-33-22)15(2)16-3-5-17(6-4-16)28(29)30/h3-6,11-13,15H,7-10H2,1-2H3.
What are the key properties of 2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole?
2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole has a molecular weight of 541.48 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-[1-(4-nitrophenyl)ethyl]-1,3-thiazole is sourced from PubChem (CID 87551035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).