4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide

C15H21ClFN3O3S — CID 47088374

IUPAC4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide
SMILESCC(C)N(C)S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H21ClFN3O3S/c1-11(2)18(3)24(22,23)20-8-6-19(7-9-20)15(21)13-5-4-12(17)10-14(13)16/h4-5,10-11H,6-9H2,1-3H3
InChIKeyFDBKREIBQSIGRU-UHFFFAOYSA-N
MW377.87 g/mol
LogP1.82
Rot. Bonds4

About 4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide

4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide (PubChem CID 47088374) has the molecular formula C15H21ClFN3O3S and a molecular weight of 377.87 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide
PubChem CID47088374
Molecular FormulaC15H21ClFN3O3S
Molecular Weight377.87 g/mol
Exact Mass377.10
IUPAC Name4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide
SMILESCC(C)N(C)S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H21ClFN3O3S/c1-11(2)18(3)24(22,23)20-8-6-19(7-9-20)15(21)13-5-4-12(17)10-14(13)16/h4-5,10-11H,6-9H2,1-3H3
InChIKeyFDBKREIBQSIGRU-UHFFFAOYSA-N
XLogP1.82
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]propan-1-one
CID 119307814
(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
CID 94413455
(2-chloro-4-fluorophenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 6470865
(2-chloro-4-fluorophenyl)-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]methanone
CID 112765367
(2-chloro-4-fluorophenyl)-[4-(2,5-dibromophenyl)sulfonylpiperazin-1-yl]methanone
CID 6735588
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 51129279
[4-(2-chloroethyl)piperazin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 63395300
2-amino-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]pentan-1-one
CID 119307835
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
4-(2-chloro-4-fluorobenzoyl)-1-methylpiperazin-2-one
CID 25269089
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 73168116

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide?
The IUPAC name of 4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide (CID 47088374) is 4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide?
The canonical SMILES for 4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide is CC(C)N(C)S(=O)(=O)N1CCN(C(=O)c2ccc(F)cc2Cl)CC1.
What is the InChIKey of 4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide?
The InChIKey is FDBKREIBQSIGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3O3S/c1-11(2)18(3)24(22,23)20-8-6-19(7-9-20)15(21)13-5-4-12(17)10-14(13)16/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide?
4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide has a molecular weight of 377.87 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorobenzoyl)-N-methyl-N-propan-2-ylpiperazine-1-sulfonamide is sourced from PubChem (CID 47088374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).