2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid

C20H23NO7S — CID 21310885

IUPAC2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C20H23NO7S/c1-13-7-6-8-16(18(22)23)17(13)21(19(24)28-20(2,3)4)29(25,26)15-11-9-14(27-5)10-12-15/h6-12H,1-5H3,(H,22,23)
InChIKeyFGKKQKYSYLOBFY-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.83
Rot. Bonds5

About 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid

2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid (PubChem CID 21310885) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid
PubChem CID21310885
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid
SMILESCOc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C20H23NO7S/c1-13-7-6-8-16(18(22)23)17(13)21(19(24)28-20(2,3)4)29(25,26)15-11-9-14(27-5)10-12-15/h6-12H,1-5H3,(H,22,23)
InChIKeyFGKKQKYSYLOBFY-UHFFFAOYSA-N
XLogP3.83
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid (CID 21310885) is 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid is COc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2c(C)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid?
The InChIKey is FGKKQKYSYLOBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-13-7-6-8-16(18(22)23)17(13)21(19(24)28-20(2,3)4)29(25,26)15-11-9-14(27-5)10-12-15/h6-12H,1-5H3,(H,22,23).
What are the key properties of 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid?
2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid has a molecular weight of 421.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 21310885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).