1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one

C21H22ClN3O3S2 — CID 128963577

IUPAC1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
SMILESO=C(CC(c1ccsc1)n1cccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O3S2/c22-18-3-5-19(6-4-18)30(27,28)25-12-10-24(11-13-25)21(26)15-20(17-7-14-29-16-17)23-8-1-2-9-23/h1-9,14,16,20H,10-13,15H2
InChIKeyYOBHAILENKCTLN-UHFFFAOYSA-N
MW464.01 g/mol
LogP3.72
Rot. Bonds6

About 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one

1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one (PubChem CID 128963577) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
PubChem CID128963577
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC Name1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
SMILESO=C(CC(c1ccsc1)n1cccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O3S2/c22-18-3-5-19(6-4-18)30(27,28)25-12-10-24(11-13-25)21(26)15-20(17-7-14-29-16-17)23-8-1-2-9-23/h1-9,14,16,20H,10-13,15H2
InChIKeyYOBHAILENKCTLN-UHFFFAOYSA-N
XLogP3.72
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one with MolForge

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Related Compounds

(3R)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
CID 125123780
(3S)-5-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 27521360
2-amino-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119265370
4-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 55771420
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(1-thiophen-2-ylethylamino)ethanone
CID 112769582
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-[methyl(1-thiophen-2-ylethyl)amino]ethanone
CID 55470701
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112799963
N-[bis(4-chlorophenyl)methyl]-4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-methyl-4-oxobutanamide
CID 166348073
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(3,5-dimethyl-1,2,4-triazol-1-yl)butan-1-one
CID 16958294
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 4820511
(3R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 7335538

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one (CID 128963577) is 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one is O=C(CC(c1ccsc1)n1cccc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one?
The InChIKey is YOBHAILENKCTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c22-18-3-5-19(6-4-18)30(27,28)25-12-10-24(11-13-25)21(26)15-20(17-7-14-29-16-17)23-8-1-2-9-23/h1-9,14,16,20H,10-13,15H2.
What are the key properties of 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one?
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one has a molecular weight of 464.01 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 128963577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).