2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid

C28H30F3NO6S — CID 163791245

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid
SMILESCOC1=CC=C(c2cccc(C(F)(F)F)c2)CC1CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C28H30F3NO6S/c1-27(2)12-11-20-15-23(8-10-25(20)38-27)39(35,36)32(17-26(33)34)16-21-13-19(7-9-24(21)37-3)18-5-4-6-22(14-18)28(29,30)31/h4-10,14-15,21H,11-13,16-17H2,1-3H3,(H,33,34)
InChIKeyMWYCOHCXIHLRKL-UHFFFAOYSA-N
MW565.61 g/mol
LogP5.52
Rot. Bonds8

About 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid (PubChem CID 163791245) has the molecular formula C28H30F3NO6S and a molecular weight of 565.61 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid
PubChem CID163791245
Molecular FormulaC28H30F3NO6S
Molecular Weight565.61 g/mol
Exact Mass565.17
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid
SMILESCOC1=CC=C(c2cccc(C(F)(F)F)c2)CC1CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2
InChIInChI=1S/C28H30F3NO6S/c1-27(2)12-11-20-15-23(8-10-25(20)38-27)39(35,36)32(17-26(33)34)16-21-13-19(7-9-24(21)37-3)18-5-4-6-22(14-18)28(29,30)31/h4-10,14-15,21H,11-13,16-17H2,1-3H3,(H,33,34)
InChIKeyMWYCOHCXIHLRKL-UHFFFAOYSA-N
XLogP5.52
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid with MolForge

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Related Compounds

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[3-(3,4-dimethylphenyl)phenyl]methyl]amino]acetic acid
CID 53358262
2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53358261
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid
CID 53357915
2-[[5-chloro-3-(3-chlorophenyl)-5-fluorocyclohexa-1,3-dien-1-yl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 67355114
N,2,2-trimethyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromene-6-sulfonamide
CID 142630604
tert-butyl 2-[(3-bromophenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetate
CID 58409105
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetamide
CID 118709707
2,2-dimethyl-N,N-bis(pyridin-2-ylmethyl)-3,4-dihydrochromene-6-sulfonamide
CID 2738472
2,2-dimethyl-3,4-dihydrochromene-6-sulfonic acid
CID 87681776
N-[[3-fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromene-6-sulfonamide
CID 141309328
(2S)-1-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]-2,3-dihydroindole-2-carboxylic acid
CID 66845811
trans-(1R,2S)-1-[carboxymethyl-[4-(4-chlorophenyl)phenyl]sulfonylamino]-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 69231028

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid (CID 163791245) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid is COC1=CC=C(c2cccc(C(F)(F)F)c2)CC1CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid?
The InChIKey is MWYCOHCXIHLRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO6S/c1-27(2)12-11-20-15-23(8-10-25(20)38-27)39(35,36)32(17-26(33)34)16-21-13-19(7-9-24(21)37-3)18-5-4-6-22(14-18)28(29,30)31/h4-10,14-15,21H,11-13,16-17H2,1-3H3,(H,33,34).
What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid?
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid has a molecular weight of 565.61 g/mol, XLogP of 5.52, 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-[[2-methoxy-5-[3-(trifluoromethyl)phenyl]cyclohexa-2,4-dien-1-yl]methyl]amino]acetic acid is sourced from PubChem (CID 163791245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).