2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid

C23H25N3O7S — CID 163517045

IUPAC2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid
SMILESCC(C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1)(C1CC1)C1CN1
InChIInChI=1S/C23H25N3O7S/c1-23(14-6-7-14,19-12-24-19)22(30)33-15-8-10-16(11-9-15)34(31,32)26-18-5-3-2-4-17(18)21(29)25-13-20(27)28/h2-5,8-11,14,19,24,26H,6-7,12-13H2,1H3,(H,25,29)(H,27,28)
InChIKeyDHQJCWRYBPLGMO-UHFFFAOYSA-N
MW487.53 g/mol
LogP1.60
Rot. Bonds10

About 2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid

2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid (PubChem CID 163517045) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is 2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid
PubChem CID163517045
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid
SMILESCC(C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1)(C1CC1)C1CN1
InChIInChI=1S/C23H25N3O7S/c1-23(14-6-7-14,19-12-24-19)22(30)33-15-8-10-16(11-9-15)34(31,32)26-18-5-3-2-4-17(18)21(29)25-13-20(27)28/h2-5,8-11,14,19,24,26H,6-7,12-13H2,1H3,(H,25,29)(H,27,28)
InChIKeyDHQJCWRYBPLGMO-UHFFFAOYSA-N
XLogP1.60
TPSA160.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetic acid
CID 22992413
[4-[[2-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]sulfamoyl]phenyl] 2,2-dimethylpropanoate
CID 10225728
2-[[2-[(4-hydroxyphenyl)sulfonylamino]benzoyl]amino]acetate
CID 21149986
2-[[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]phenyl]-hydroxymethyl]amino]acetic acid
CID 170404596
N-[[(2R)-oxolan-2-yl]methyl]-2-[(4-phenoxyphenyl)sulfonylamino]benzamide
CID 99949677
2-[(4-methylphenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 75294143
2-[(4-phenoxyphenyl)sulfonylamino]-N-prop-2-enylbenzamide
CID 92683033
N-(2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]benzamide
CID 31324731
2-[[4-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]benzoyl]amino]acetic acid
CID 68577142
methyl 2-[4-[[2-(cyclopropylcarbamoyl)phenyl]sulfamoyl]phenoxy]acetate
CID 17234061
2-[(4-ethoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 1327378
2-(benzenesulfonamido)-N-(3-methoxypropyl)benzamide
CID 2967457

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid (CID 163517045) is 2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid is CC(C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1)(C1CC1)C1CN1.
What is the InChIKey of 2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid?
The InChIKey is DHQJCWRYBPLGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-23(14-6-7-14,19-12-24-19)22(30)33-15-8-10-16(11-9-15)34(31,32)26-18-5-3-2-4-17(18)21(29)25-13-20(27)28/h2-5,8-11,14,19,24,26H,6-7,12-13H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid?
2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid has a molecular weight of 487.53 g/mol, XLogP of 1.60, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[2-(aziridin-2-yl)-2-cyclopropylpropanoyl]oxyphenyl]sulfonylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 163517045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).