2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid

C27H26F3NO6S — CID 53358724

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(-c4ccccc4OC(F)(F)F)cc3)ccc2O1
InChIInChI=1S/C27H26F3NO6S/c1-26(2)14-13-20-15-21(11-12-23(20)36-26)38(34,35)31(17-25(32)33)16-18-7-9-19(10-8-18)22-5-3-4-6-24(22)37-27(28,29)30/h3-12,15H,13-14,16-17H2,1-2H3,(H,32,33)
InChIKeyHVTOHCVDHKSVRZ-UHFFFAOYSA-N
MW549.57 g/mol
LogP5.63
Rot. Bonds8

About 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid (PubChem CID 53358724) has the molecular formula C27H26F3NO6S and a molecular weight of 549.57 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
PubChem CID53358724
Molecular FormulaC27H26F3NO6S
Molecular Weight549.57 g/mol
Exact Mass549.14
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(-c4ccccc4OC(F)(F)F)cc3)ccc2O1
InChIInChI=1S/C27H26F3NO6S/c1-26(2)14-13-20-15-21(11-12-23(20)36-26)38(34,35)31(17-25(32)33)16-18-7-9-19(10-8-18)22-5-3-4-6-24(22)37-27(28,29)30/h3-12,15H,13-14,16-17H2,1-2H3,(H,32,33)
InChIKeyHVTOHCVDHKSVRZ-UHFFFAOYSA-N
XLogP5.63
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid (CID 53358724) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(-c4ccccc4OC(F)(F)F)cc3)ccc2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid?
The InChIKey is HVTOHCVDHKSVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO6S/c1-26(2)14-13-20-15-21(11-12-23(20)36-26)38(34,35)31(17-25(32)33)16-18-7-9-19(10-8-18)22-5-3-4-6-24(22)37-27(28,29)30/h3-12,15H,13-14,16-17H2,1-2H3,(H,32,33).
What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid?
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid has a molecular weight of 549.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[4-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 53358724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).