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

C26H24Cl2FNO5S — CID 53357790

IUPAC2-[[3-(3,5-dichlorophenyl)-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(-c4cc(Cl)cc(Cl)c4)c3)ccc2O1
InChIInChI=1S/C26H24Cl2FNO5S/c1-26(2)6-5-17-12-23(3-4-24(17)35-26)36(33,34)30(15-25(31)32)14-16-7-18(11-22(29)8-16)19-9-20(27)13-21(28)10-19/h3-4,7-13H,5-6,14-15H2,1-2H3,(H,31,32)
InChIKeyKKZOWKHFTAOPMS-UHFFFAOYSA-N
MW552.45 g/mol
LogP6.18
Rot. Bonds7

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

2-[[3-(3,5-dichlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (PubChem CID 53357790) has the molecular formula C26H24Cl2FNO5S and a molecular weight of 552.45 g/mol. Its IUPAC name is 2-[[3-(3,5-dichlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(3,5-dichlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
PubChem CID53357790
Molecular FormulaC26H24Cl2FNO5S
Molecular Weight552.45 g/mol
Exact Mass551.07
IUPAC Name2-[[3-(3,5-dichlorophenyl)-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(-c4cc(Cl)cc(Cl)c4)c3)ccc2O1
InChIInChI=1S/C26H24Cl2FNO5S/c1-26(2)6-5-17-12-23(3-4-24(17)35-26)36(33,34)30(15-25(31)32)14-16-7-18(11-22(29)8-16)19-9-20(27)13-21(28)10-19/h3-4,7-13H,5-6,14-15H2,1-2H3,(H,31,32)
InChIKeyKKZOWKHFTAOPMS-UHFFFAOYSA-N
XLogP6.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.45
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-dichlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The IUPAC name of 2-[[3-(3,5-dichlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (CID 53357790) is 2-[[3-(3,5-dichlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(3,5-dichlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(3,5-dichlorophenyl)-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(-c4cc(Cl)cc(Cl)c4)c3)ccc2O1.
What is the InChIKey of 2-[[3-(3,5-dichlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The InChIKey is KKZOWKHFTAOPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FNO5S/c1-26(2)6-5-17-12-23(3-4-24(17)35-26)36(33,34)30(15-25(31)32)14-16-7-18(11-22(29)8-16)19-9-20(27)13-21(28)10-19/h3-4,7-13H,5-6,14-15H2,1-2H3,(H,31,32).
What are the key properties of 2-[[3-(3,5-dichlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
2-[[3-(3,5-dichlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid has a molecular weight of 552.45 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dichlorophenyl)-5-fluorophenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 53357790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).