4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

C47H53Cl2FN10O7S2 — CID 158105211

IUPAC4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C(Cc1c(F)cccc1Cl)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H]
InChIInChI=1S/C25H28ClN5O4S.C22H21ClFN5O3S.2H2/c1-19-17-20(26)4-9-23(19)35-16-2-3-25(32)31-14-12-30(13-15-31)21-5-7-22(8-6-21)36(33,34)29-24-10-11-27-18-28-24;23-19-2-1-3-20(24)18(19)14-22(30)29-12-10-28(11-13-29)16-4-6-17(7-5-16)33(31,32)27-21-8-9-25-15-26-21;;/h4-11,17-18H,2-3,12-16H2,1H3,(H,27,28,29);1-9,15H,10-14H2,(H,25,26,27);2*1H
InChIKeyFPTASXKJDICABR-UHFFFAOYSA-N
MW1024.04 g/mol
LogP7.20
Rot. Bonds15

About 4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 158105211) has the molecular formula C47H53Cl2FN10O7S2 and a molecular weight of 1024.04 g/mol. Its IUPAC name is 4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
PubChem CID158105211
Molecular FormulaC47H53Cl2FN10O7S2
Molecular Weight1024.04 g/mol
Exact Mass1022.29
IUPAC Name4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C(Cc1c(F)cccc1Cl)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H]
InChIInChI=1S/C25H28ClN5O4S.C22H21ClFN5O3S.2H2/c1-19-17-20(26)4-9-23(19)35-16-2-3-25(32)31-14-12-30(13-15-31)21-5-7-22(8-6-21)36(33,34)29-24-10-11-27-18-28-24;23-19-2-1-3-20(24)18(19)14-22(30)29-12-10-28(11-13-29)16-4-6-17(7-5-16)33(31,32)27-21-8-9-25-15-26-21;;/h4-11,17-18H,2-3,12-16H2,1H3,(H,27,28,29);1-9,15H,10-14H2,(H,25,26,27);2*1H
InChIKeyFPTASXKJDICABR-UHFFFAOYSA-N
XLogP7.20
TPSA200.23 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.04
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 158105211) is 4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C(Cc1c(F)cccc1Cl)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.[H][H].[H][H].
What is the InChIKey of 4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The InChIKey is FPTASXKJDICABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4S.C22H21ClFN5O3S.2H2/c1-19-17-20(26)4-9-23(19)35-16-2-3-25(32)31-14-12-30(13-15-31)21-5-7-22(8-6-21)36(33,34)29-24-10-11-27-18-28-24;23-19-2-1-3-20(24)18(19)14-22(30)29-12-10-28(11-13-29)16-4-6-17(7-5-16)33(31,32)27-21-8-9-25-15-26-21;;/h4-11,17-18H,2-3,12-16H2,1H3,(H,27,28,29);1-9,15H,10-14H2,(H,25,26,27);2*1H.
What are the key properties of 4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1024.04 g/mol, XLogP of 7.20, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 158105211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).