2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid

C31H28N2O5S — CID 53358978

IUPAC2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cc(C#N)cc(-c4ccc5ccccc5c4)c3)ccc2O1
InChIInChI=1S/C31H28N2O5S/c1-31(2)12-11-26-17-28(9-10-29(26)38-31)39(36,37)33(20-30(34)35)19-22-13-21(18-32)14-27(15-22)25-8-7-23-5-3-4-6-24(23)16-25/h3-10,13-17H,11-12,19-20H2,1-2H3,(H,34,35)
InChIKeyCNKYSQTXJMBYNP-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.76
Rot. Bonds7

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

2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (PubChem CID 53358978) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is 2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
PubChem CID53358978
Molecular FormulaC31H28N2O5S
Molecular Weight540.64 g/mol
Exact Mass540.17
IUPAC Name2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid
SMILESCC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cc(C#N)cc(-c4ccc5ccccc5c4)c3)ccc2O1
InChIInChI=1S/C31H28N2O5S/c1-31(2)12-11-26-17-28(9-10-29(26)38-31)39(36,37)33(20-30(34)35)19-22-13-21(18-32)14-27(15-22)25-8-7-23-5-3-4-6-24(23)16-25/h3-10,13-17H,11-12,19-20H2,1-2H3,(H,34,35)
InChIKeyCNKYSQTXJMBYNP-UHFFFAOYSA-N
XLogP5.76
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The IUPAC name of 2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid (CID 53358978) is 2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The canonical SMILES for 2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is CC1(C)CCc2cc(S(=O)(=O)N(CC(=O)O)Cc3cc(C#N)cc(-c4ccc5ccccc5c4)c3)ccc2O1.
What is the InChIKey of 2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
The InChIKey is CNKYSQTXJMBYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-31(2)12-11-26-17-28(9-10-29(26)38-31)39(36,37)33(20-30(34)35)19-22-13-21(18-32)14-27(15-22)25-8-7-23-5-3-4-6-24(23)16-25/h3-10,13-17H,11-12,19-20H2,1-2H3,(H,34,35).
What are the key properties of 2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid?
2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid has a molecular weight of 540.64 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5-naphthalen-2-ylphenyl)methyl-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 53358978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).