methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate

C25H27ClFN5O6S — CID 155453212

IUPACmethyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate
SMILESCO/C(=N\NC=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1OC)[C@H](C)c1c(F)ccc(-c2cnc(OC)nc2)c1C
InChIInChI=1S/C25H27ClFN5O6S/c1-14-18(16-11-28-25(38-5)29-12-16)7-8-19(27)22(14)15(2)23(24(37-4)31-30-13-33)32-39(34,35)21-9-6-17(26)10-20(21)36-3/h6-13,15,23,32H,1-5H3,(H,30,33)/b31-24-/t15-,23+/m1/s1
InChIKeyPBAZNSPUAZADAF-NGULTRQFSA-N
MW580.04 g/mol
LogP3.42
Rot. Bonds11

About methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate

methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate (PubChem CID 155453212) has the molecular formula C25H27ClFN5O6S and a molecular weight of 580.04 g/mol. Its IUPAC name is methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate.

Molecular Properties

Compound Namemethyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate
PubChem CID155453212
Molecular FormulaC25H27ClFN5O6S
Molecular Weight580.04 g/mol
Exact Mass579.14
IUPAC Namemethyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate
SMILESCO/C(=N\NC=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1OC)[C@H](C)c1c(F)ccc(-c2cnc(OC)nc2)c1C
InChIInChI=1S/C25H27ClFN5O6S/c1-14-18(16-11-28-25(38-5)29-12-16)7-8-19(27)22(14)15(2)23(24(37-4)31-30-13-33)32-39(34,35)21-9-6-17(26)10-20(21)36-3/h6-13,15,23,32H,1-5H3,(H,30,33)/b31-24-/t15-,23+/m1/s1
InChIKeyPBAZNSPUAZADAF-NGULTRQFSA-N
XLogP3.42
TPSA141.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.04
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate?
The IUPAC name of methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate (CID 155453212) is methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate.
What is the SMILES notation for methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate?
The canonical SMILES for methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate is CO/C(=N\NC=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1OC)[C@H](C)c1c(F)ccc(-c2cnc(OC)nc2)c1C.
What is the InChIKey of methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate?
The InChIKey is PBAZNSPUAZADAF-NGULTRQFSA-N. The full InChI is InChI=1S/C25H27ClFN5O6S/c1-14-18(16-11-28-25(38-5)29-12-16)7-8-19(27)22(14)15(2)23(24(37-4)31-30-13-33)32-39(34,35)21-9-6-17(26)10-20(21)36-3/h6-13,15,23,32H,1-5H3,(H,30,33)/b31-24-/t15-,23+/m1/s1.
What are the key properties of methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate?
methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate has a molecular weight of 580.04 g/mol, XLogP of 3.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z,2S,3R)-2-[(4-chloro-2-methoxyphenyl)sulfonylamino]-3-[6-fluoro-3-(2-methoxypyrimidin-5-yl)-2-methylphenyl]-N-formylbutanehydrazonate is sourced from PubChem (CID 155453212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).