2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid

C26H28N2O6S — CID 66781863

IUPAC2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid
SMILESCc1cc(S(=O)(=O)Nc2cccc(CC(=O)O)c2)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C26H28N2O6S/c1-17-12-25(35(31,32)27-20-8-6-7-19(13-20)14-26(29)30)18(2)11-24(17)33-16-21-15-28(3)22-9-4-5-10-23(22)34-21/h4-13,21,27H,14-16H2,1-3H3,(H,29,30)/t21-/m0/s1
InChIKeyIKRVGYCJIGEVEK-NRFANRHFSA-N
MW496.59 g/mol
LogP4.01
Rot. Bonds8

About 2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid

2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid (PubChem CID 66781863) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid
PubChem CID66781863
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid
SMILESCc1cc(S(=O)(=O)Nc2cccc(CC(=O)O)c2)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C26H28N2O6S/c1-17-12-25(35(31,32)27-20-8-6-7-19(13-20)14-26(29)30)18(2)11-24(17)33-16-21-15-28(3)22-9-4-5-10-23(22)34-21/h4-13,21,27H,14-16H2,1-3H3,(H,29,30)/t21-/m0/s1
InChIKeyIKRVGYCJIGEVEK-NRFANRHFSA-N
XLogP4.01
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid (CID 66781863) is 2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid is Cc1cc(S(=O)(=O)Nc2cccc(CC(=O)O)c2)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1.
What is the InChIKey of 2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid?
The InChIKey is IKRVGYCJIGEVEK-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-17-12-25(35(31,32)27-20-8-6-7-19(13-20)14-26(29)30)18(2)11-24(17)33-16-21-15-28(3)22-9-4-5-10-23(22)34-21/h4-13,21,27H,14-16H2,1-3H3,(H,29,30)/t21-/m0/s1.
What are the key properties of 2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid?
2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid has a molecular weight of 496.59 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]phenyl]sulfonylamino]phenyl]acetic acid is sourced from PubChem (CID 66781863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).