(2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C18H18ClFN2O5S — CID 18228008

IUPAC(2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H18ClFN2O5S/c1-12(23)21-13-6-8-14(9-7-13)28(25,26)22(2)10-18(24)27-11-15-16(19)4-3-5-17(15)20/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyCFVPGRSZOKRWQZ-UHFFFAOYSA-N
MW428.87 g/mol
LogP2.80
Rot. Bonds7

About (2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

(2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 18228008) has the molecular formula C18H18ClFN2O5S and a molecular weight of 428.87 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID18228008
Molecular FormulaC18H18ClFN2O5S
Molecular Weight428.87 g/mol
Exact Mass428.06
IUPAC Name(2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H18ClFN2O5S/c1-12(23)21-13-6-8-14(9-7-13)28(25,26)22(2)10-18(24)27-11-15-16(19)4-3-5-17(15)20/h3-9H,10-11H2,1-2H3,(H,21,23)
InChIKeyCFVPGRSZOKRWQZ-UHFFFAOYSA-N
XLogP2.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 18228008) is (2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2c(F)cccc2Cl)cc1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is CFVPGRSZOKRWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O5S/c1-12(23)21-13-6-8-14(9-7-13)28(25,26)22(2)10-18(24)27-11-15-16(19)4-3-5-17(15)20/h3-9H,10-11H2,1-2H3,(H,21,23).
What are the key properties of (2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
(2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 428.87 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 18228008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).