[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone

C21H19ClFN3O3S — CID 26997042

IUPAC[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H19ClFN3O3S/c22-19-15-18(7-8-20(19)23)30(28,29)26-13-11-25(12-14-26)21(27)16-3-5-17(6-4-16)24-9-1-2-10-24/h1-10,15H,11-14H2
InChIKeyRDVLTEKVODHBAR-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.42
Rot. Bonds4

About [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone

[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone (PubChem CID 26997042) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
PubChem CID26997042
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Name[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H19ClFN3O3S/c22-19-15-18(7-8-20(19)23)30(28,29)26-13-11-25(12-14-26)21(27)16-3-5-17(6-4-16)24-9-1-2-10-24/h1-10,15H,11-14H2
InChIKeyRDVLTEKVODHBAR-UHFFFAOYSA-N
XLogP3.42
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 26814319
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 31368126
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-pyrrol-1-ylphenyl)methanone
CID 24594160
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-phenylmethanone
CID 23853559
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 39696465
[4-(6-fluoronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-imidazol-1-ylphenyl)methanone
CID 22628274
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 39636324
1-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-phenylbutan-1-one
CID 55704573
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 26558503
(2-chloro-6-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38167847

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone (CID 26997042) is [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone is O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The InChIKey is RDVLTEKVODHBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c22-19-15-18(7-8-20(19)23)30(28,29)26-13-11-25(12-14-26)21(27)16-3-5-17(6-4-16)24-9-1-2-10-24/h1-10,15H,11-14H2.
What are the key properties of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone has a molecular weight of 447.92 g/mol, XLogP of 3.42, 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]-(4-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 26997042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).