2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid

C18H21NO5S — CID 70053944

IUPAC2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
SMILESCCc1cc(OC)ccc1S(=O)(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C18H21NO5S/c1-5-13-10-14(24-4)6-7-16(13)25(22,23)19-17-12(3)8-11(2)9-15(17)18(20)21/h6-10,19H,5H2,1-4H3,(H,20,21)
InChIKeyMXQNKPZSACMUIS-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.37
Rot. Bonds6

About 2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid

2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid (PubChem CID 70053944) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
PubChem CID70053944
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid
SMILESCCc1cc(OC)ccc1S(=O)(=O)Nc1c(C)cc(C)cc1C(=O)O
InChIInChI=1S/C18H21NO5S/c1-5-13-10-14(24-4)6-7-16(13)25(22,23)19-17-12(3)8-11(2)9-15(17)18(20)21/h6-10,19H,5H2,1-4H3,(H,20,21)
InChIKeyMXQNKPZSACMUIS-UHFFFAOYSA-N
XLogP3.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid (CID 70053944) is 2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid is CCc1cc(OC)ccc1S(=O)(=O)Nc1c(C)cc(C)cc1C(=O)O.
What is the InChIKey of 2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid?
The InChIKey is MXQNKPZSACMUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-5-13-10-14(24-4)6-7-16(13)25(22,23)19-17-12(3)8-11(2)9-15(17)18(20)21/h6-10,19H,5H2,1-4H3,(H,20,21).
What are the key properties of 2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid?
2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid has a molecular weight of 363.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-methoxyphenyl)sulfonylamino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 70053944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).