1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine

C21H26Cl2N2O3S — CID 1289983

IUPAC1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
SMILESCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C21H26Cl2N2O3S/c1-14(2)17-13-21(20(28-4)11-15(17)3)29(26,27)25-9-7-24(8-10-25)19-12-16(22)5-6-18(19)23/h5-6,11-14H,7-10H2,1-4H3
InChIKeyXLFMQJZBODPBHC-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.94
Rot. Bonds5

About 1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine

1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine (PubChem CID 1289983) has the molecular formula C21H26Cl2N2O3S and a molecular weight of 457.42 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
PubChem CID1289983
Molecular FormulaC21H26Cl2N2O3S
Molecular Weight457.42 g/mol
Exact Mass456.10
IUPAC Name1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
SMILESCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C21H26Cl2N2O3S/c1-14(2)17-13-21(20(28-4)11-15(17)3)29(26,27)25-9-7-24(8-10-25)19-12-16(22)5-6-18(19)23/h5-6,11-14H,7-10H2,1-4H3
InChIKeyXLFMQJZBODPBHC-UHFFFAOYSA-N
XLogP4.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpyrrolidine
CID 1085521
1-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669807
4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylmorpholine
CID 747368
1-(2-chloro-5-methoxyphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 1178550
1-(4-chloro-2-methylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113076822
1-(5-chloro-2-methoxyphenyl)-4-(2,5-dimethoxyphenyl)sulfonylpiperazine
CID 3496187
1-(3-chloro-4-methylphenyl)-4-(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine
CID 91669904
1-(2,4-dichloro-3-methylphenyl)sulfonyl-4-(2,5-dichlorophenyl)piperazine
CID 1178553
1,4-bis[(2-ethoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl]piperazine
CID 71671530
1-(2,5-dimethylphenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 113075483
1-(2,4-difluorophenyl)-4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazine
CID 113079942
2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 2059852

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine (CID 1289983) is 1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine is COc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine?
The InChIKey is XLFMQJZBODPBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N2O3S/c1-14(2)17-13-21(20(28-4)11-15(17)3)29(26,27)25-9-7-24(8-10-25)19-12-16(22)5-6-18(19)23/h5-6,11-14H,7-10H2,1-4H3.
What are the key properties of 1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine?
1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine has a molecular weight of 457.42 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-4-(2-methoxy-4-methyl-5-propan-2-ylphenyl)sulfonylpiperazine is sourced from PubChem (CID 1289983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).