3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride

C26H26Cl2F3N3O3S — CID 67102057

IUPAC3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCN1CCN(C(=O)CCc2cc(F)cnc2Cc2c(F)ccc(F)c2S(=O)(=O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C26H25ClF3N3O3S.ClH/c1-32-10-12-33(13-11-32)25(34)9-2-17-14-19(28)16-31-24(17)15-21-22(29)7-8-23(30)26(21)37(35,36)20-5-3-18(27)4-6-20;/h3-8,14,16H,2,9-13,15H2,1H3;1H
InChIKeyLMBZMKCWUGGZQJ-UHFFFAOYSA-N
MW588.48 g/mol
LogP4.70
Rot. Bonds7

About 3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride

3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride (PubChem CID 67102057) has the molecular formula C26H26Cl2F3N3O3S and a molecular weight of 588.48 g/mol. Its IUPAC name is 3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride
PubChem CID67102057
Molecular FormulaC26H26Cl2F3N3O3S
Molecular Weight588.48 g/mol
Exact Mass587.10
IUPAC Name3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride
SMILESCN1CCN(C(=O)CCc2cc(F)cnc2Cc2c(F)ccc(F)c2S(=O)(=O)c2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C26H25ClF3N3O3S.ClH/c1-32-10-12-33(13-11-32)25(34)9-2-17-14-19(28)16-31-24(17)15-21-22(29)7-8-23(30)26(21)37(35,36)20-5-3-18(27)4-6-20;/h3-8,14,16H,2,9-13,15H2,1H3;1H
InChIKeyLMBZMKCWUGGZQJ-UHFFFAOYSA-N
XLogP4.70
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride (CID 67102057) is 3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride is CN1CCN(C(=O)CCc2cc(F)cnc2Cc2c(F)ccc(F)c2S(=O)(=O)c2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride?
The InChIKey is LMBZMKCWUGGZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O3S.ClH/c1-32-10-12-33(13-11-32)25(34)9-2-17-14-19(28)16-31-24(17)15-21-22(29)7-8-23(30)26(21)37(35,36)20-5-3-18(27)4-6-20;/h3-8,14,16H,2,9-13,15H2,1H3;1H.
What are the key properties of 3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride?
3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride has a molecular weight of 588.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(4-chlorophenyl)sulfonyl-3,6-difluorophenyl]methyl]-5-fluoro-3-pyridinyl]-1-(4-methylpiperazin-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 67102057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).