[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone

C20H19ClFN3O3S2 — CID 55928780

IUPAC[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H19ClFN3O3S2/c21-17-13-16(5-6-18(17)22)30(27,28)25-10-8-23(9-11-25)20(26)19-4-1-7-24(19)14-15-3-2-12-29-15/h1-7,12-13H,8-11,14H2
InChIKeyQXGFJQPFSUGKIV-UHFFFAOYSA-N
MW467.98 g/mol
LogP3.54
Rot. Bonds5

About [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone

[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone (PubChem CID 55928780) has the molecular formula C20H19ClFN3O3S2 and a molecular weight of 467.98 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
PubChem CID55928780
Molecular FormulaC20H19ClFN3O3S2
Molecular Weight467.98 g/mol
Exact Mass467.05
IUPAC Name[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
SMILESO=C(c1cccn1Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C20H19ClFN3O3S2/c21-17-13-16(5-6-18(17)22)30(27,28)25-10-8-23(9-11-25)20(26)19-4-1-7-24(19)14-15-3-2-12-29-15/h1-7,12-13H,8-11,14H2
InChIKeyQXGFJQPFSUGKIV-UHFFFAOYSA-N
XLogP3.54
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
CID 55930197
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 55929893
[4-(benzenesulfonyl)piperazin-1-yl]-(1-benzylpyrrol-2-yl)methanone
CID 55561349
1-(3,4-difluorophenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazine
CID 17446186
N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
CID 55940011
2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid
CID 119178450
(4-aminopiperidin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone;hydrochloride
CID 119376847
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 26997042
1-[2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 39934758
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 9369420
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-(3,5-dichloro-4-methoxyphenyl)methanone
CID 31368126

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone (CID 55928780) is [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone is O=C(c1cccn1Cc1cccs1)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
The InChIKey is QXGFJQPFSUGKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S2/c21-17-13-16(5-6-18(17)22)30(27,28)25-10-8-23(9-11-25)20(26)19-4-1-7-24(19)14-15-3-2-12-29-15/h1-7,12-13H,8-11,14H2.
What are the key properties of [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone?
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone has a molecular weight of 467.98 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone is sourced from PubChem (CID 55928780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).