4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid

C20H31N3O7S — CID 175018182

IUPAC4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NS(=O)(=O)CC(C(=O)OC(C)(C)C)N1CCN(C)CC1
InChIInChI=1S/C20H31N3O7S/c1-20(2,3)30-19(26)16(23-10-8-22(4)9-11-23)13-31(27,28)21-15-12-14(18(24)25)6-7-17(15)29-5/h6-7,12,16,21H,8-11,13H2,1-5H3,(H,24,25)
InChIKeyMYMRWUPGIBWVPJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP1.09
Rot. Bonds8

About 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid

4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid (PubChem CID 175018182) has the molecular formula C20H31N3O7S and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid
PubChem CID175018182
Molecular FormulaC20H31N3O7S
Molecular Weight457.55 g/mol
Exact Mass457.19
IUPAC Name4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NS(=O)(=O)CC(C(=O)OC(C)(C)C)N1CCN(C)CC1
InChIInChI=1S/C20H31N3O7S/c1-20(2,3)30-19(26)16(23-10-8-22(4)9-11-23)13-31(27,28)21-15-12-14(18(24)25)6-7-17(15)29-5/h6-7,12,16,21H,8-11,13H2,1-5H3,(H,24,25)
InChIKeyMYMRWUPGIBWVPJ-UHFFFAOYSA-N
XLogP1.09
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid with MolForge

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Related Compounds

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CID 54432785
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2-[4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoyl]sulfanylacetic acid
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4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
4-(5-chloro-2-methoxyanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 16803555
3-methoxy-4-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 102694638
4-methoxy-3-(2,2,2-trifluoroethylsulfamoylamino)benzoic acid
CID 114806155
(2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate
CID 89455589
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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid?
The IUPAC name of 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid (CID 175018182) is 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid is COc1ccc(C(=O)O)cc1NS(=O)(=O)CC(C(=O)OC(C)(C)C)N1CCN(C)CC1.
What is the InChIKey of 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid?
The InChIKey is MYMRWUPGIBWVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O7S/c1-20(2,3)30-19(26)16(23-10-8-22(4)9-11-23)13-31(27,28)21-15-12-14(18(24)25)6-7-17(15)29-5/h6-7,12,16,21H,8-11,13H2,1-5H3,(H,24,25).
What are the key properties of 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid?
4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid has a molecular weight of 457.55 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[2-(4-methylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 175018182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).