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

C27H26N2O5S — CID 67356370

IUPAC2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
SMILESCC1(C)Oc2ccc(S(=O)(=O)NCC(=O)O)cc2CC1Cc1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C27H26N2O5S/c1-27(2)23(13-18-5-3-7-20(11-18)21-8-4-6-19(12-21)16-28)14-22-15-24(9-10-25(22)34-27)35(32,33)29-17-26(30)31/h3-12,15,23,29H,13-14,17H2,1-2H3,(H,30,31)
InChIKeyAOGCJJZFBPPCGX-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.16
Rot. Bonds7

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

2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid (PubChem CID 67356370) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
PubChem CID67356370
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
SMILESCC1(C)Oc2ccc(S(=O)(=O)NCC(=O)O)cc2CC1Cc1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C27H26N2O5S/c1-27(2)23(13-18-5-3-7-20(11-18)21-8-4-6-19(12-21)16-28)14-22-15-24(9-10-25(22)34-27)35(32,33)29-17-26(30)31/h3-12,15,23,29H,13-14,17H2,1-2H3,(H,30,31)
InChIKeyAOGCJJZFBPPCGX-UHFFFAOYSA-N
XLogP4.16
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid (CID 67356370) is 2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid is CC1(C)Oc2ccc(S(=O)(=O)NCC(=O)O)cc2CC1Cc1cccc(-c2cccc(C#N)c2)c1.
What is the InChIKey of 2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid?
The InChIKey is AOGCJJZFBPPCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-27(2)23(13-18-5-3-7-20(11-18)21-8-4-6-19(12-21)16-28)14-22-15-24(9-10-25(22)34-27)35(32,33)29-17-26(30)31/h3-12,15,23,29H,13-14,17H2,1-2H3,(H,30,31).
What are the key properties of 2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid?
2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid has a molecular weight of 490.58 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid is sourced from PubChem (CID 67356370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).