2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid

C27H23NO5S — CID 5496385

IUPAC2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid
SMILESC[C@@H](NC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1cccc2ccccc12
InChIInChI=1S/C27H23NO5S/c1-18(24-11-5-7-20-6-2-3-10-25(20)24)28-27(31)22-9-4-8-21(16-22)19-12-14-23(15-13-19)34(32,33)17-26(29)30/h2-16,18H,17H2,1H3,(H,28,31)(H,29,30)/t18-/m1/s1
InChIKeyWXZOENCFCHYRBZ-GOSISDBHSA-N
MW473.55 g/mol
LogP4.86
Rot. Bonds7

About 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid

2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 5496385) has the molecular formula C27H23NO5S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid
PubChem CID5496385
Molecular FormulaC27H23NO5S
Molecular Weight473.55 g/mol
Exact Mass473.13
IUPAC Name2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid
SMILESC[C@@H](NC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1cccc2ccccc12
InChIInChI=1S/C27H23NO5S/c1-18(24-11-5-7-20-6-2-3-10-25(20)24)28-27(31)22-9-4-8-21(16-22)19-12-14-23(15-13-19)34(32,33)17-26(29)30/h2-16,18H,17H2,1H3,(H,28,31)(H,29,30)/t18-/m1/s1
InChIKeyWXZOENCFCHYRBZ-GOSISDBHSA-N
XLogP4.86
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid (CID 5496385) is 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid is C[C@@H](NC(=O)c1cccc(-c2ccc(S(=O)(=O)CC(=O)O)cc2)c1)c1cccc2ccccc12.
What is the InChIKey of 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is WXZOENCFCHYRBZ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H23NO5S/c1-18(24-11-5-7-20-6-2-3-10-25(20)24)28-27(31)22-9-4-8-21(16-22)19-12-14-23(15-13-19)34(32,33)17-26(29)30/h2-16,18H,17H2,1H3,(H,28,31)(H,29,30)/t18-/m1/s1.
What are the key properties of 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid?
2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 473.55 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 5496385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).