2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid

C26H25ClFNO5S — CID 53357655

IUPAC2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cc(F)cc(-c4cccc(Cl)c4)c3)ccc2O1
InChIInChI=1S/C26H25ClFNO5S/c1-26(2)9-8-19-14-23(6-7-24(19)34-26)35(32,33)29(16-25(30)31)15-17-10-20(13-22(28)11-17)18-4-3-5-21(27)12-18/h3-7,10-14H,8-9,15-16H2,1-2H3,(H,30,31)
InChIKeyZBVBFCLAKYWLSU-UHFFFAOYSA-N
MW518.01 g/mol
LogP5.53
Rot. Bonds7

About 2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid

2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (PubChem CID 53357655) has the molecular formula C26H25ClFNO5S and a molecular weight of 518.01 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
PubChem CID53357655
Molecular FormulaC26H25ClFNO5S
Molecular Weight518.01 g/mol
Exact Mass517.11
IUPAC Name2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cc(F)cc(-c4cccc(Cl)c4)c3)ccc2O1
InChIInChI=1S/C26H25ClFNO5S/c1-26(2)9-8-19-14-23(6-7-24(19)34-26)35(32,33)29(16-25(30)31)15-17-10-20(13-22(28)11-17)18-4-3-5-21(27)12-18/h3-7,10-14H,8-9,15-16H2,1-2H3,(H,30,31)
InChIKeyZBVBFCLAKYWLSU-UHFFFAOYSA-N
XLogP5.53
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.01
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The IUPAC name of 2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (CID 53357655) is 2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cc(F)cc(-c4cccc(Cl)c4)c3)ccc2O1.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The InChIKey is ZBVBFCLAKYWLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFNO5S/c1-26(2)9-8-19-14-23(6-7-24(19)34-26)35(32,33)29(16-25(30)31)15-17-10-20(13-22(28)11-17)18-4-3-5-21(27)12-18/h3-7,10-14H,8-9,15-16H2,1-2H3,(H,30,31).
What are the key properties of 2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid has a molecular weight of 518.01 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 53357655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).