1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine

C21H27ClN2O4S — CID 45366340

IUPAC1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3OC(C)C)CC2)cc1Cl
InChIInChI=1S/C21H27ClN2O4S/c1-16(2)28-20-7-5-4-6-17(20)15-23-10-12-24(13-11-23)29(25,26)18-8-9-21(27-3)19(22)14-18/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyZIECRDZGRQKKNN-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.64
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine

1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine (PubChem CID 45366340) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
PubChem CID45366340
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3OC(C)C)CC2)cc1Cl
InChIInChI=1S/C21H27ClN2O4S/c1-16(2)28-20-7-5-4-6-17(20)15-23-10-12-24(13-11-23)29(25,26)18-8-9-21(27-3)19(22)14-18/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyZIECRDZGRQKKNN-UHFFFAOYSA-N
XLogP3.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 60538576
1-[(2-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 9435627
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(2-ethylphenyl)piperazine
CID 113075861
1-(2-methylphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 45366345
1-(4-methoxy-3-methylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 37498592
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 9300907
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-[(2-fluorophenyl)methyl]piperazine
CID 37498338
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665618
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 9435653
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
CID 1254760
1-butylsulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine
CID 110360184

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine (CID 45366340) is 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine is COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3OC(C)C)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
The InChIKey is ZIECRDZGRQKKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-16(2)28-20-7-5-4-6-17(20)15-23-10-12-24(13-11-23)29(25,26)18-8-9-21(27-3)19(22)14-18/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine?
1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine has a molecular weight of 438.98 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)sulfonyl-4-[(2-propan-2-yloxyphenyl)methyl]piperazine is sourced from PubChem (CID 45366340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).