(4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone

C22H26ClFN2O5S — CID 4824145

IUPAC(4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C22H26ClFN2O5S/c1-3-4-13-31-21-19(23)14-16(15-20(21)30-2)22(27)25-9-11-26(12-10-25)32(28,29)18-7-5-17(24)6-8-18/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyOCRXHZQYMJNKKZ-UHFFFAOYSA-N
MW484.98 g/mol
LogP3.81
Rot. Bonds8

About (4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone

(4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 4824145) has the molecular formula C22H26ClFN2O5S and a molecular weight of 484.98 g/mol. Its IUPAC name is (4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID4824145
Molecular FormulaC22H26ClFN2O5S
Molecular Weight484.98 g/mol
Exact Mass484.12
IUPAC Name(4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCCCCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C22H26ClFN2O5S/c1-3-4-13-31-21-19(23)14-16(15-20(21)30-2)22(27)25-9-11-26(12-10-25)32(28,29)18-7-5-17(24)6-8-18/h5-8,14-15H,3-4,9-13H2,1-2H3
InChIKeyOCRXHZQYMJNKKZ-UHFFFAOYSA-N
XLogP3.81
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.81
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

(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17476571
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 26865865
N-[1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 34340171
(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38565027
(4-aminopiperidin-1-yl)-(4-butoxy-3-chloro-5-methoxyphenyl)methanone;hydrochloride
CID 119376097
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 31368126
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 55973584
(3,5-dichloro-4-heptoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 18848584
[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081433
1-(4-butoxy-3-chloro-5-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119227
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(4-propoxyphenyl)methanone
CID 8924542
(3-chloro-4-methoxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 100688213

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone (CID 4824145) is (4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone is CCCCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of (4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is OCRXHZQYMJNKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O5S/c1-3-4-13-31-21-19(23)14-16(15-20(21)30-2)22(27)25-9-11-26(12-10-25)32(28,29)18-7-5-17(24)6-8-18/h5-8,14-15H,3-4,9-13H2,1-2H3.
What are the key properties of (4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone?
(4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 484.98 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 4824145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).