[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate

C22H26Cl2FNO4S — CID 58582895

IUPAC[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate
SMILESCCCC(=O)OC(CCC)[C@@H](C)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl2FNO4S/c1-4-6-21(30-22(27)7-5-2)15(3)26(20-14-17(24)10-13-19(20)25)31(28,29)18-11-8-16(23)9-12-18/h8-15,21H,4-7H2,1-3H3/t15-,21?/m1/s1
InChIKeyITZFGEMDAKFDCN-RBFZIWAESA-N
MW490.42 g/mol
LogP6.23
Rot. Bonds10

About [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate

[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate (PubChem CID 58582895) has the molecular formula C22H26Cl2FNO4S and a molecular weight of 490.42 g/mol. Its IUPAC name is [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate.

Molecular Properties

Compound Name[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate
PubChem CID58582895
Molecular FormulaC22H26Cl2FNO4S
Molecular Weight490.42 g/mol
Exact Mass489.09
IUPAC Name[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate
SMILESCCCC(=O)OC(CCC)[C@@H](C)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl2FNO4S/c1-4-6-21(30-22(27)7-5-2)15(3)26(20-14-17(24)10-13-19(20)25)31(28,29)18-11-8-16(23)9-12-18/h8-15,21H,4-7H2,1-3H3/t15-,21?/m1/s1
InChIKeyITZFGEMDAKFDCN-RBFZIWAESA-N
XLogP6.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.42
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate?
The IUPAC name of [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate (CID 58582895) is [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate.
What is the SMILES notation for [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate?
The canonical SMILES for [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate is CCCC(=O)OC(CCC)[C@@H](C)N(c1cc(Cl)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate?
The InChIKey is ITZFGEMDAKFDCN-RBFZIWAESA-N. The full InChI is InChI=1S/C22H26Cl2FNO4S/c1-4-6-21(30-22(27)7-5-2)15(3)26(20-14-17(24)10-13-19(20)25)31(28,29)18-11-8-16(23)9-12-18/h8-15,21H,4-7H2,1-3H3/t15-,21?/m1/s1.
What are the key properties of [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate?
[(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate has a molecular weight of 490.42 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(5-chloro-N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)hexan-3-yl] butanoate is sourced from PubChem (CID 58582895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).