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

C27H26N2O5S — CID 53358261

IUPAC2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4cccc(C#N)c4)c3)ccc2O1
InChIInChI=1S/C27H26N2O5S/c1-27(2)12-11-23-15-24(9-10-25(23)34-27)35(32,33)29(18-26(30)31)17-20-6-4-8-22(14-20)21-7-3-5-19(13-21)16-28/h3-10,13-15H,11-12,17-18H2,1-2H3,(H,30,31)
InChIKeyONURBDDPWAJMPJ-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.60
Rot. Bonds7

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

2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (PubChem CID 53358261) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
PubChem CID53358261
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4cccc(C#N)c4)c3)ccc2O1
InChIInChI=1S/C27H26N2O5S/c1-27(2)12-11-23-15-24(9-10-25(23)34-27)35(32,33)29(18-26(30)31)17-20-6-4-8-22(14-20)21-7-3-5-19(13-21)16-28/h3-10,13-15H,11-12,17-18H2,1-2H3,(H,30,31)
InChIKeyONURBDDPWAJMPJ-UHFFFAOYSA-N
XLogP4.60
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]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-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53358978
2-[[3-cyano-5-[3-(trifluoromethoxy)phenyl]phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53357137
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[(3-phenoxyphenyl)methyl]amino]acetamide
CID 118709707
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-fluoro-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]amino]acetic acid
CID 53357792
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
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid
CID 53357915
2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
CID 67356370
2,2-dimethyl-N,N-bis(pyridin-2-ylmethyl)-3,4-dihydrochromene-6-sulfonamide
CID 2738472
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
2-[(3-cyanophenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62034793

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The IUPAC name of 2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (CID 53358261) is 2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cccc(-c4cccc(C#N)c4)c3)ccc2O1.
What is the InChIKey of 2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The InChIKey is ONURBDDPWAJMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-27(2)12-11-23-15-24(9-10-25(23)34-27)35(32,33)29(18-26(30)31)17-20-6-4-8-22(14-20)21-7-3-5-19(13-21)16-28/h3-10,13-15H,11-12,17-18H2,1-2H3,(H,30,31).
What are the key properties of 2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid has a molecular weight of 490.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-cyanophenyl)phenyl]methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 53358261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).