(4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone

C25H33ClN2O4S — CID 11591292

IUPAC(4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone
SMILESCc1c(OCCCS(C)(=O)=O)ccc(C(C)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C25H33ClN2O4S/c1-18-19(2)24(32-16-5-17-33(4,30)31)11-10-23(18)20(3)27-12-14-28(15-13-27)25(29)21-6-8-22(26)9-7-21/h6-11,20H,5,12-17H2,1-4H3
InChIKeyDTNKUDQDQBERPL-UHFFFAOYSA-N
MW493.07 g/mol
LogP4.29
Rot. Bonds8

About (4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone (PubChem CID 11591292) has the molecular formula C25H33ClN2O4S and a molecular weight of 493.07 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone
PubChem CID11591292
Molecular FormulaC25H33ClN2O4S
Molecular Weight493.07 g/mol
Exact Mass492.18
IUPAC Name(4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone
SMILESCc1c(OCCCS(C)(=O)=O)ccc(C(C)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C25H33ClN2O4S/c1-18-19(2)24(32-16-5-17-33(4,30)31)11-10-23(18)20(3)27-12-14-28(15-13-27)25(29)21-6-8-22(26)9-7-21/h6-11,20H,5,12-17H2,1-4H3
InChIKeyDTNKUDQDQBERPL-UHFFFAOYSA-N
XLogP4.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.07
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)-[4-[(1R)-1-[2,3-dimethyl-4-[3-(propan-2-ylamino)propoxy]phenyl]ethyl]piperazin-1-yl]methanone
CID 11540084
N-amino-N-[3-[4-[(1R)-1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-2,3-dimethylphenoxy]propyl]methanimidamide
CID 143169382
[4-[1-[2,3-dimethyl-4-[2-(pentylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 91207442
[4-[1-[4-[2-(cyclobutylamino)ethoxy]-2,3-dimethylphenyl]ethyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 69367657
CID 89264833
CID 89264833
4-[4-[(1R)-1-(2,4-dimethylphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2050969
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
4-[4-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051210
4-[4-[(1S)-1-(2,4-dimethoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2051207
(4-chlorophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 777474
ethyl (2R)-2-(4-chlorophenyl)-2-[4-(4-ethoxy-3-methoxybenzoyl)piperazin-1-yl]acetate
CID 51644690
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 134043799

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone (CID 11591292) is (4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone is Cc1c(OCCCS(C)(=O)=O)ccc(C(C)N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c1C.
What is the InChIKey of (4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone?
The InChIKey is DTNKUDQDQBERPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4S/c1-18-19(2)24(32-16-5-17-33(4,30)31)11-10-23(18)20(3)27-12-14-28(15-13-27)25(29)21-6-8-22(26)9-7-21/h6-11,20H,5,12-17H2,1-4H3.
What are the key properties of (4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone has a molecular weight of 493.07 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[1-[2,3-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11591292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).