3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid

C15H20FNO6S — CID 135372762

IUPAC3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
SMILESCc1c(C(=O)O)ccc(S(=O)(=O)CCNC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C15H20FNO6S/c1-9-10(13(18)19)5-6-11(12(9)16)24(21,22)8-7-17-14(20)23-15(2,3)4/h5-6H,7-8H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyLSUKOWFOAITUKD-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.13
Rot. Bonds5

About 3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid

3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid (PubChem CID 135372762) has the molecular formula C15H20FNO6S and a molecular weight of 361.39 g/mol. Its IUPAC name is 3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
PubChem CID135372762
Molecular FormulaC15H20FNO6S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Name3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
SMILESCc1c(C(=O)O)ccc(S(=O)(=O)CCNC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C15H20FNO6S/c1-9-10(13(18)19)5-6-11(12(9)16)24(21,22)8-7-17-14(20)23-15(2,3)4/h5-6H,7-8H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyLSUKOWFOAITUKD-UHFFFAOYSA-N
XLogP2.13
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid?
The IUPAC name of 3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid (CID 135372762) is 3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid?
The canonical SMILES for 3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid is Cc1c(C(=O)O)ccc(S(=O)(=O)CCNC(=O)OC(C)(C)C)c1F.
What is the InChIKey of 3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid?
The InChIKey is LSUKOWFOAITUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO6S/c1-9-10(13(18)19)5-6-11(12(9)16)24(21,22)8-7-17-14(20)23-15(2,3)4/h5-6H,7-8H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid?
3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid has a molecular weight of 361.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid is sourced from PubChem (CID 135372762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).