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

C26H27NO6S — CID 102340761

IUPAC2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
InChIInChI=1S/C26H27NO6S/c1-26(2)15-14-20-16-23(12-13-24(20)33-26)34(30,31)27(18-25(28)29)17-19-8-10-22(11-9-19)32-21-6-4-3-5-7-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,28,29)
InChIKeyFOEGBOXMDBPYEV-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.86
Rot. Bonds8

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

2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid (PubChem CID 102340761) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid
PubChem CID102340761
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc4)cc3)ccc2O1
InChIInChI=1S/C26H27NO6S/c1-26(2)15-14-20-16-23(12-13-24(20)33-26)34(30,31)27(18-25(28)29)17-19-8-10-22(11-9-19)32-21-6-4-3-5-7-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,28,29)
InChIKeyFOEGBOXMDBPYEV-UHFFFAOYSA-N
XLogP4.86
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[3-(3,5-Dichlorophenyl)phenyl]cyclobutyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53354789
2-[[1-[3-(3,5-Dichlorophenyl)phenyl]cyclopentyl]-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 127039864
2-(N-(biphenyl-3-ylmethyl)-2,2-dimethylchroman-6-sulfonamido)acetic acid
CID 53354793
2-[[3-(3,5-Dichlorophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53358485
2-[[4-(3,5-Dichlorophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53358723
2-[(2,2-Dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(2-phenoxyphenyl)methyl]amino]acetic acid
CID 118709691
2-[(2,2-Dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetic acid
CID 118709692
N-(2-aminoethyl)-2,2-dimethyl-N-[(4-phenoxyphenyl)methyl]-3,4-dihydrochromene-6-sulfonamide
CID 118709709
2-[[4-(Difluoromethoxy)phenyl]sulfonyl-[[3-[2-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
CID 127040550
2-[[3-[[4-(4,5-Difluoro-2-methoxyphenyl)phenoxy]methyl]phenyl]methyl-ethylsulfonylamino]acetic acid
CID 53240905
N-[(4-methoxy-3-methylphenyl)sulfonyl]-N-(2-phenylethyl)glycine
CID 2230280
Methyl 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetate
CID 118709703

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid (CID 102340761) is 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3ccc(Oc4ccccc4)cc3)ccc2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid?
The InChIKey is FOEGBOXMDBPYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-26(2)15-14-20-16-23(12-13-24(20)33-26)34(30,31)27(18-25(28)29)17-19-8-10-22(11-9-19)32-21-6-4-3-5-7-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,28,29).
What are the key properties of 2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid?
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(4-phenoxyphenyl)methyl]amino]acetic acid has a molecular weight of 481.57 g/mol, XLogP of 4.86, 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-phenoxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 102340761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).