[2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride

C27H34Cl3F2N5O7S — CID 10146867

IUPAC[2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride
SMILESCNCC(=O)OCc1c(Cl)cccc1N(C)C(=O)OC(C)[n+]1cnn(CC(O)(c2ccc(F)cc2F)C(C)S(C)(=O)=O)c1.Cl.[Cl-]
InChIInChI=1S/C27H33ClF2N5O7S.2ClH/c1-17(43(5,39)40)27(38,21-10-9-19(29)11-23(21)30)14-35-16-34(15-32-35)18(2)42-26(37)33(4)24-8-6-7-22(28)20(24)13-41-25(36)12-31-3;;/h6-11,15-18,31,38H,12-14H2,1-5H3;2*1H/q+1;;/p-1
InChIKeyIKSAYOPIRIIXHQ-UHFFFAOYSA-M
MW717.02 g/mol
LogP-0.10
Rot. Bonds12

About [2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride

[2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride (PubChem CID 10146867) has the molecular formula C27H34Cl3F2N5O7S and a molecular weight of 717.02 g/mol. Its IUPAC name is [2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride.

Molecular Properties

Compound Name[2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride
PubChem CID10146867
Molecular FormulaC27H34Cl3F2N5O7S
Molecular Weight717.02 g/mol
Exact Mass715.12
IUPAC Name[2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride
SMILESCNCC(=O)OCc1c(Cl)cccc1N(C)C(=O)OC(C)[n+]1cnn(CC(O)(c2ccc(F)cc2F)C(C)S(C)(=O)=O)c1.Cl.[Cl-]
InChIInChI=1S/C27H33ClF2N5O7S.2ClH/c1-17(43(5,39)40)27(38,21-10-9-19(29)11-23(21)30)14-35-16-34(15-32-35)18(2)42-26(37)33(4)24-8-6-7-22(28)20(24)13-41-25(36)12-31-3;;/h6-11,15-18,31,38H,12-14H2,1-5H3;2*1H/q+1;;/p-1
InChIKeyIKSAYOPIRIIXHQ-UHFFFAOYSA-M
XLogP-0.10
TPSA143.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.02
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride?
The IUPAC name of [2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride (CID 10146867) is [2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride.
What is the SMILES notation for [2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride?
The canonical SMILES for [2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride is CNCC(=O)OCc1c(Cl)cccc1N(C)C(=O)OC(C)[n+]1cnn(CC(O)(c2ccc(F)cc2F)C(C)S(C)(=O)=O)c1.Cl.[Cl-].
What is the InChIKey of [2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride?
The InChIKey is IKSAYOPIRIIXHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H33ClF2N5O7S.2ClH/c1-17(43(5,39)40)27(38,21-10-9-19(29)11-23(21)30)14-35-16-34(15-32-35)18(2)42-26(37)33(4)24-8-6-7-22(28)20(24)13-41-25(36)12-31-3;;/h6-11,15-18,31,38H,12-14H2,1-5H3;2*1H/q+1;;/p-1.
What are the key properties of [2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride?
[2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride has a molecular weight of 717.02 g/mol, XLogP of -0.10, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[1-[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-methylsulfonylbutyl]-1,2,4-triazol-4-ium-4-yl]ethoxycarbonyl-methylamino]phenyl]methyl 2-(methylamino)acetate;chloride;hydrochloride is sourced from PubChem (CID 10146867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).