2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid

C28H28FNO5S — CID 174499652

IUPAC2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)C1(OCc2ccc3ccccc3c2)C=CC(c2ccccc2)=CC1F)C(=O)O
InChIInChI=1S/C28H28FNO5S/c1-19(2)26(27(31)32)30-36(33,34)28(15-14-24(17-25(28)29)21-8-4-3-5-9-21)35-18-20-12-13-22-10-6-7-11-23(22)16-20/h3-17,19,25-26,30H,18H2,1-2H3,(H,31,32)
InChIKeyFDHIFEZYJZGCET-UHFFFAOYSA-N
MW509.60 g/mol
LogP5.07
Rot. Bonds9

About 2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid

2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 174499652) has the molecular formula C28H28FNO5S and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID174499652
Molecular FormulaC28H28FNO5S
Molecular Weight509.60 g/mol
Exact Mass509.17
IUPAC Name2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)C1(OCc2ccc3ccccc3c2)C=CC(c2ccccc2)=CC1F)C(=O)O
InChIInChI=1S/C28H28FNO5S/c1-19(2)26(27(31)32)30-36(33,34)28(15-14-24(17-25(28)29)21-8-4-3-5-9-21)35-18-20-12-13-22-10-6-7-11-23(22)16-20/h3-17,19,25-26,30H,18H2,1-2H3,(H,31,32)
InChIKeyFDHIFEZYJZGCET-UHFFFAOYSA-N
XLogP5.07
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid (CID 174499652) is 2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)C1(OCc2ccc3ccccc3c2)C=CC(c2ccccc2)=CC1F)C(=O)O.
What is the InChIKey of 2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is FDHIFEZYJZGCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO5S/c1-19(2)26(27(31)32)30-36(33,34)28(15-14-24(17-25(28)29)21-8-4-3-5-9-21)35-18-20-12-13-22-10-6-7-11-23(22)16-20/h3-17,19,25-26,30H,18H2,1-2H3,(H,31,32).
What are the key properties of 2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid?
2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 509.60 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-1-(naphthalen-2-ylmethoxy)-4-phenylcyclohexa-2,4-dien-1-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 174499652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).