1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine

C25H30Cl2N4O4S — CID 98412848

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine
SMILESCOc1cccc(CO[C@@H](CN2CCN(S(=O)(=O)c3c(C)nn(C)c3Cl)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H30Cl2N4O4S/c1-18-24(25(27)29(2)28-18)36(32,33)31-13-11-30(12-14-31)16-23(20-7-9-21(26)10-8-20)35-17-19-5-4-6-22(15-19)34-3/h4-10,15,23H,11-14,16-17H2,1-3H3/t23-/m0/s1
InChIKeyLIXOFYMPWXSYIQ-QHCPKHFHSA-N
MW553.51 g/mol
LogP4.31
Rot. Bonds9

About 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine

1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine (PubChem CID 98412848) has the molecular formula C25H30Cl2N4O4S and a molecular weight of 553.51 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine
PubChem CID98412848
Molecular FormulaC25H30Cl2N4O4S
Molecular Weight553.51 g/mol
Exact Mass552.14
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine
SMILESCOc1cccc(CO[C@@H](CN2CCN(S(=O)(=O)c3c(C)nn(C)c3Cl)CC2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H30Cl2N4O4S/c1-18-24(25(27)29(2)28-18)36(32,33)31-13-11-30(12-14-31)16-23(20-7-9-21(26)10-8-20)35-17-19-5-4-6-22(15-19)34-3/h4-10,15,23H,11-14,16-17H2,1-3H3/t23-/m0/s1
InChIKeyLIXOFYMPWXSYIQ-QHCPKHFHSA-N
XLogP4.31
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 46098950
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(3-methoxyphenyl)sulfonylpiperazine
CID 46099192
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(2,6-difluorophenyl)sulfonylpiperazine
CID 46098993
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(2-fluoro-5-methylphenyl)sulfonylpiperazine
CID 46099198
1-[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 92761087
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769612
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(3-chlorophenyl)methyl]piperazine
CID 55907011
1-[2-(4-chlorophenyl)-2-[(3-methylphenyl)methoxy]ethyl]-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 46092555
1-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-thiophen-2-ylsulfonylpiperazine
CID 46092556
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 92771165
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 92771126

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine (CID 98412848) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine is COc1cccc(CO[C@@H](CN2CCN(S(=O)(=O)c3c(C)nn(C)c3Cl)CC2)c2ccc(Cl)cc2)c1.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine?
The InChIKey is LIXOFYMPWXSYIQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30Cl2N4O4S/c1-18-24(25(27)29(2)28-18)36(32,33)31-13-11-30(12-14-31)16-23(20-7-9-21(26)10-8-20)35-17-19-5-4-6-22(15-19)34-3/h4-10,15,23H,11-14,16-17H2,1-3H3/t23-/m0/s1.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine has a molecular weight of 553.51 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazine is sourced from PubChem (CID 98412848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).