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

C18H16Cl3FN2O4S — CID 31368126

IUPAC[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
SMILESCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1Cl
InChIInChI=1S/C18H16Cl3FN2O4S/c1-28-17-14(20)8-11(9-15(17)21)18(25)23-4-6-24(7-5-23)29(26,27)12-2-3-16(22)13(19)10-12/h2-3,8-10H,4-7H2,1H3
InChIKeyYZPOQMGKSPQAAG-UHFFFAOYSA-N
MW481.76 g/mol
LogP3.94
Rot. Bonds4

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

[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone (PubChem CID 31368126) has the molecular formula C18H16Cl3FN2O4S and a molecular weight of 481.76 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
PubChem CID31368126
Molecular FormulaC18H16Cl3FN2O4S
Molecular Weight481.76 g/mol
Exact Mass479.99
IUPAC Name[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
SMILESCOc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1Cl
InChIInChI=1S/C18H16Cl3FN2O4S/c1-28-17-14(20)8-11(9-15(17)21)18(25)23-4-6-24(7-5-23)29(26,27)12-2-3-16(22)13(19)10-12/h2-3,8-10H,4-7H2,1H3
InChIKeyYZPOQMGKSPQAAG-UHFFFAOYSA-N
XLogP3.94
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.76
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4828425
(3-chloro-4,5-dimethoxyphenyl)-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38565027
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 26997042
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 17476571
(4-butoxy-3-chloro-5-methoxyphenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4824145
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26869413
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 26865865
(4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid
CID 126477379
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone (CID 31368126) is [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone is COc1c(Cl)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)c(Cl)c3)CC2)cc1Cl.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone?
The InChIKey is YZPOQMGKSPQAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3FN2O4S/c1-28-17-14(20)8-11(9-15(17)21)18(25)23-4-6-24(7-5-23)29(26,27)12-2-3-16(22)13(19)10-12/h2-3,8-10H,4-7H2,1H3.
What are the key properties of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone?
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone has a molecular weight of 481.76 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone is sourced from PubChem (CID 31368126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).