2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

C21H25ClFN3O5S — CID 4964922

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H25ClFN3O5S/c1-25(13-16-17(22)4-3-5-18(16)23)14-21(27)24-19-12-15(6-7-20(19)30-2)32(28,29)26-8-10-31-11-9-26/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,27)
InChIKeyRJRCUVUTENXDHU-UHFFFAOYSA-N
MW485.97 g/mol
LogP2.58
Rot. Bonds8

About 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 4964922) has the molecular formula C21H25ClFN3O5S and a molecular weight of 485.97 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID4964922
Molecular FormulaC21H25ClFN3O5S
Molecular Weight485.97 g/mol
Exact Mass485.12
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1c(F)cccc1Cl
InChIInChI=1S/C21H25ClFN3O5S/c1-25(13-16-17(22)4-3-5-18(16)23)14-21(27)24-19-12-15(6-7-20(19)30-2)32(28,29)26-8-10-31-11-9-26/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,27)
InChIKeyRJRCUVUTENXDHU-UHFFFAOYSA-N
XLogP2.58
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (CID 4964922) is 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(C)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is RJRCUVUTENXDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O5S/c1-25(13-16-17(22)4-3-5-18(16)23)14-21(27)24-19-12-15(6-7-20(19)30-2)32(28,29)26-8-10-31-11-9-26/h3-7,12H,8-11,13-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 485.97 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4964922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).