sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate

C17H18NNaO5S — CID 23684367

IUPACsodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(CC(=O)[O-])NS(=O)(=O)c2ccc(C)cc2)cc1.[Na+]
InChIInChI=1S/C17H19NO5S.Na/c1-12-3-9-15(10-4-12)24(21,22)18-16(11-17(19)20)13-5-7-14(23-2)8-6-13;/h3-10,16,18H,11H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyHCERSMPEEKBCQN-UHFFFAOYSA-M
MW371.39 g/mol
LogP-1.83
Rot. Bonds7

About sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate

sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 23684367) has the molecular formula C17H18NNaO5S and a molecular weight of 371.39 g/mol. Its IUPAC name is sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namesodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID23684367
Molecular FormulaC17H18NNaO5S
Molecular Weight371.39 g/mol
Exact Mass371.08
IUPAC Namesodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(CC(=O)[O-])NS(=O)(=O)c2ccc(C)cc2)cc1.[Na+]
InChIInChI=1S/C17H19NO5S.Na/c1-12-3-9-15(10-4-12)24(21,22)18-16(11-17(19)20)13-5-7-14(23-2)8-6-13;/h3-10,16,18H,11H2,1-2H3,(H,19,20);/q;+1/p-1
InChIKeyHCERSMPEEKBCQN-UHFFFAOYSA-M
XLogP-1.83
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 23684367) is sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate is COc1ccc(C(CC(=O)[O-])NS(=O)(=O)c2ccc(C)cc2)cc1.[Na+].
What is the InChIKey of sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is HCERSMPEEKBCQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO5S.Na/c1-12-3-9-15(10-4-12)24(21,22)18-16(11-17(19)20)13-5-7-14(23-2)8-6-13;/h3-10,16,18H,11H2,1-2H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 371.39 g/mol, XLogP of -1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 23684367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).