2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid

C31H31NO6S — CID 67355514

IUPAC2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
SMILESCOc1ccc(-c2ccc3ccccc3c2)cc1CC1Cc2cc(S(=O)(=O)NCC(=O)O)ccc2OC1(C)C
InChIInChI=1S/C31H31NO6S/c1-31(2)26(17-25-18-27(11-13-29(25)38-31)39(35,36)32-19-30(33)34)16-24-15-23(10-12-28(24)37-3)22-9-8-20-6-4-5-7-21(20)14-22/h4-15,18,26,32H,16-17,19H2,1-3H3,(H,33,34)
InChIKeyAPVBWELQPJHFAT-UHFFFAOYSA-N
MW545.66 g/mol
LogP5.45
Rot. Bonds8

About 2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid

2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid (PubChem CID 67355514) has the molecular formula C31H31NO6S and a molecular weight of 545.66 g/mol. Its IUPAC name is 2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
PubChem CID67355514
Molecular FormulaC31H31NO6S
Molecular Weight545.66 g/mol
Exact Mass545.19
IUPAC Name2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
SMILESCOc1ccc(-c2ccc3ccccc3c2)cc1CC1Cc2cc(S(=O)(=O)NCC(=O)O)ccc2OC1(C)C
InChIInChI=1S/C31H31NO6S/c1-31(2)26(17-25-18-27(11-13-29(25)38-31)39(35,36)32-19-30(33)34)16-24-15-23(10-12-28(24)37-3)22-9-8-20-6-4-5-7-21(20)14-22/h4-15,18,26,32H,16-17,19H2,1-3H3,(H,33,34)
InChIKeyAPVBWELQPJHFAT-UHFFFAOYSA-N
XLogP5.45
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid with MolForge

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Related Compounds

2-[[3-[[3-(3,4-dimethylphenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
CID 67354152
2-[[3-[[3-(3-cyanophenyl)phenyl]methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid
CID 67356370
2-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]amino]acetic acid
CID 53357915
methyl 2-[(3,4-dimethoxyphenyl)sulfonylamino]acetate
CID 3747735
N-[(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51178752
2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
CID 53358978
2-[[5-(dimethylamino)naphthalen-2-yl]sulfonylamino]acetic acid
CID 67792983
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499614
3,4-dimethoxy-N-[2-(naphthalen-2-ylsulfonylamino)ethyl]benzamide
CID 3923334
2-[(6-acetamidonaphthalen-2-yl)sulfonylamino]acetic acid
CID 14457729
2-methoxy-5-naphthalen-2-ylphenol
CID 53220915
2-[5-(dimethylsulfamoyl)-2-methoxyphenyl]acetic acid
CID 16770686

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid (CID 67355514) is 2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid is COc1ccc(-c2ccc3ccccc3c2)cc1CC1Cc2cc(S(=O)(=O)NCC(=O)O)ccc2OC1(C)C.
What is the InChIKey of 2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid?
The InChIKey is APVBWELQPJHFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO6S/c1-31(2)26(17-25-18-27(11-13-29(25)38-31)39(35,36)32-19-30(33)34)16-24-15-23(10-12-28(24)37-3)22-9-8-20-6-4-5-7-21(20)14-22/h4-15,18,26,32H,16-17,19H2,1-3H3,(H,33,34).
What are the key properties of 2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid?
2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid has a molecular weight of 545.66 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-methoxy-5-naphthalen-2-ylphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-yl]sulfonylamino]acetic acid is sourced from PubChem (CID 67355514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).