methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate

C21H26N2O5S — CID 9413514

IUPACmethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)16-7-11-18(12-8-16)29(26,27)22-14-13-19(24)23-17-9-5-15(6-10-17)20(25)28-4/h5-12,22H,13-14H2,1-4H3,(H,23,24)
InChIKeyNSRLZUJYJNIDRU-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.08
Rot. Bonds7

About methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate

methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate (PubChem CID 9413514) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate
PubChem CID9413514
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-21(2,3)16-7-11-18(12-8-16)29(26,27)22-14-13-19(24)23-17-9-5-15(6-10-17)20(25)28-4/h5-12,22H,13-14H2,1-4H3,(H,23,24)
InChIKeyNSRLZUJYJNIDRU-UHFFFAOYSA-N
XLogP3.08
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-[(4-methylphenyl)sulfonylamino]propanoylamino]benzoate
CID 982255
3-[(4-tert-butylphenyl)sulfonylamino]-N-(4-propan-2-yloxyphenyl)propanamide
CID 60516647
[amino-[4-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-oxopropyl]sulfamoyl]phenyl]methylidene]azanium
CID 91929622
(2S)-N-[4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]phenyl]oxolane-2-carboxamide
CID 37395703
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248
methyl 4-[[(2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoyl]amino]benzoate
CID 9068813
methyl N-[4-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoylamino]phenyl]carbamate
CID 55855713
methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 9082993
N-(4-acetamidophenyl)-3-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 17192669
methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
methyl 4-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]benzoate
CID 24639142
N-(4-tert-butylphenyl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanamide
CID 24639179

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate (CID 9413514) is methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate?
The InChIKey is NSRLZUJYJNIDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-21(2,3)16-7-11-18(12-8-16)29(26,27)22-14-13-19(24)23-17-9-5-15(6-10-17)20(25)28-4/h5-12,22H,13-14H2,1-4H3,(H,23,24).
What are the key properties of methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate?
methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate has a molecular weight of 418.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-tert-butylphenyl)sulfonylamino]propanoylamino]benzoate is sourced from PubChem (CID 9413514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).