3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide

C23H22ClFN4O3S — CID 55821552

IUPAC3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C23H22ClFN4O3S/c1-16-4-9-19(33(31,32)27-18-7-5-17(25)6-8-18)15-20(16)23(30)29-13-11-28(12-14-29)22-21(24)3-2-10-26-22/h2-10,15,27H,11-14H2,1H3
InChIKeyDTFGWFDJOWVWQW-UHFFFAOYSA-N
MW488.97 g/mol
LogP3.95
Rot. Bonds5

About 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide

3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide (PubChem CID 55821552) has the molecular formula C23H22ClFN4O3S and a molecular weight of 488.97 g/mol. Its IUPAC name is 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
PubChem CID55821552
Molecular FormulaC23H22ClFN4O3S
Molecular Weight488.97 g/mol
Exact Mass488.11
IUPAC Name3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C23H22ClFN4O3S/c1-16-4-9-19(33(31,32)27-18-7-5-17(25)6-8-18)15-20(16)23(30)29-13-11-28(12-14-29)22-21(24)3-2-10-26-22/h2-10,15,27H,11-14H2,1H3
InChIKeyDTFGWFDJOWVWQW-UHFFFAOYSA-N
XLogP3.95
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide (CID 55821552) is 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The InChIKey is DTFGWFDJOWVWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3S/c1-16-4-9-19(33(31,32)27-18-7-5-17(25)6-8-18)15-20(16)23(30)29-13-11-28(12-14-29)22-21(24)3-2-10-26-22/h2-10,15,27H,11-14H2,1H3.
What are the key properties of 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide has a molecular weight of 488.97 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-N-(4-fluorophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 55821552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).