[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C24H22ClF2N3O3S — CID 23114786

IUPAC[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(C(c3cc(F)ccc3F)S(=O)(=O)c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C24H22ClF2N3O3S/c1-29-11-13-30(14-12-29)24(31)22-4-2-3-21(28-22)23(19-15-17(26)7-10-20(19)27)34(32,33)18-8-5-16(25)6-9-18/h2-10,15,23H,11-14H2,1H3
InChIKeyBTZHHVCQLCXOGP-UHFFFAOYSA-N
MW505.97 g/mol
LogP3.96
Rot. Bonds5

About [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 23114786) has the molecular formula C24H22ClF2N3O3S and a molecular weight of 505.97 g/mol. Its IUPAC name is [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID23114786
Molecular FormulaC24H22ClF2N3O3S
Molecular Weight505.97 g/mol
Exact Mass505.10
IUPAC Name[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(C(c3cc(F)ccc3F)S(=O)(=O)c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C24H22ClF2N3O3S/c1-29-11-13-30(14-12-29)24(31)22-4-2-3-21(28-22)23(19-15-17(26)7-10-20(19)27)34(32,33)18-8-5-16(25)6-9-18/h2-10,15,23H,11-14H2,1H3
InChIKeyBTZHHVCQLCXOGP-UHFFFAOYSA-N
XLogP3.96
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.97
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 23114786) is [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(C(c3cc(F)ccc3F)S(=O)(=O)c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is BTZHHVCQLCXOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2N3O3S/c1-29-11-13-30(14-12-29)24(31)22-4-2-3-21(28-22)23(19-15-17(26)7-10-20(19)27)34(32,33)18-8-5-16(25)6-9-18/h2-10,15,23H,11-14H2,1H3.
What are the key properties of [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 505.97 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 23114786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).