4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide

C17H17Cl2FN4O4S — CID 24563506

IUPAC4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC2)cc1C(N)=O
InChIInChI=1S/C17H17Cl2FN4O4S/c1-22-9-10(6-15(22)16(21)25)29(27,28)24-4-2-23(3-5-24)17(26)11-7-14(20)13(19)8-12(11)18/h6-9H,2-5H2,1H3,(H2,21,25)
InChIKeyVHISNKURVRBCEY-UHFFFAOYSA-N
MW463.32 g/mol
LogP1.72
Rot. Bonds4

About 4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide

4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide (PubChem CID 24563506) has the molecular formula C17H17Cl2FN4O4S and a molecular weight of 463.32 g/mol. Its IUPAC name is 4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
PubChem CID24563506
Molecular FormulaC17H17Cl2FN4O4S
Molecular Weight463.32 g/mol
Exact Mass462.03
IUPAC Name4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC2)cc1C(N)=O
InChIInChI=1S/C17H17Cl2FN4O4S/c1-22-9-10(6-15(22)16(21)25)29(27,28)24-4-2-23(3-5-24)17(26)11-7-14(20)13(19)8-12(11)18/h6-9H,2-5H2,1H3,(H2,21,25)
InChIKeyVHISNKURVRBCEY-UHFFFAOYSA-N
XLogP1.72
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24563489
1-methyl-4-[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 30291355
1-methyl-4-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24563839
4-(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxamide
CID 81103089
4-[4-(4,5-dimethyl-2-pyrrol-1-ylthiophene-3-carbonyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 24625350
1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide
CID 86992432
1-methyl-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonylpyrrole-2-carboxamide
CID 24563909
4-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide
CID 30863458
1-methyl-4-[4-(2-pyridin-4-ylsulfanylacetyl)piperazin-1-yl]sulfonylpyrrole-2-carboxamide
CID 43036217
(2,4-dichloro-5-fluorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43393315
4-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119974812
3-amino-1-(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 107323895

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide (CID 24563506) is 4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2CCN(C(=O)c3cc(F)c(Cl)cc3Cl)CC2)cc1C(N)=O.
What is the InChIKey of 4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
The InChIKey is VHISNKURVRBCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN4O4S/c1-22-9-10(6-15(22)16(21)25)29(27,28)24-4-2-23(3-5-24)17(26)11-7-14(20)13(19)8-12(11)18/h6-9H,2-5H2,1H3,(H2,21,25).
What are the key properties of 4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide?
4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide has a molecular weight of 463.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 24563506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).