4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide

C21H21ClFN3O4S — CID 55724450

IUPAC4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C21H21ClFN3O4S/c22-15-3-8-19(23)18(13-15)21(28)26-11-9-25(10-12-26)20(27)14-1-6-17(7-2-14)31(29,30)24-16-4-5-16/h1-3,6-8,13,16,24H,4-5,9-12H2
InChIKeyJRBJSHNLKPXDIR-UHFFFAOYSA-N
MW465.93 g/mol
LogP2.52
Rot. Bonds5

About 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide

4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide (PubChem CID 55724450) has the molecular formula C21H21ClFN3O4S and a molecular weight of 465.93 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
PubChem CID55724450
Molecular FormulaC21H21ClFN3O4S
Molecular Weight465.93 g/mol
Exact Mass465.09
IUPAC Name4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1
InChIInChI=1S/C21H21ClFN3O4S/c22-15-3-8-19(23)18(13-15)21(28)26-11-9-25(10-12-26)20(27)14-1-6-17(7-2-14)31(29,30)24-16-4-5-16/h1-3,6-8,13,16,24H,4-5,9-12H2
InChIKeyJRBJSHNLKPXDIR-UHFFFAOYSA-N
XLogP2.52
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide?
The IUPAC name of 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide (CID 55724450) is 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide?
The canonical SMILES for 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide is O=C(c1ccc(S(=O)(=O)NC2CC2)cc1)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide?
The InChIKey is JRBJSHNLKPXDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O4S/c22-15-3-8-19(23)18(13-15)21(28)26-11-9-25(10-12-26)20(27)14-1-6-17(7-2-14)31(29,30)24-16-4-5-16/h1-3,6-8,13,16,24H,4-5,9-12H2.
What are the key properties of 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide?
4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide has a molecular weight of 465.93 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide is sourced from PubChem (CID 55724450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).