sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate

C17H18NNaO4S2 — CID 23701624

IUPACsodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
SMILESCc1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C17H19NO4S2.Na/c1-12-2-4-13(5-3-12)10-14(11-23)17(19)18-15-6-8-16(9-7-15)24(20,21)22;/h2-9,14,23H,10-11H2,1H3,(H,18,19)(H,20,21,22);/q;+1/p-1
InChIKeyOFIRTKYGQLSDKG-UHFFFAOYSA-M
MW387.46 g/mol
LogP-0.37
Rot. Bonds6

About sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate

sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate (PubChem CID 23701624) has the molecular formula C17H18NNaO4S2 and a molecular weight of 387.46 g/mol. Its IUPAC name is sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
PubChem CID23701624
Molecular FormulaC17H18NNaO4S2
Molecular Weight387.46 g/mol
Exact Mass387.06
IUPAC Namesodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
SMILESCc1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C17H19NO4S2.Na/c1-12-2-4-13(5-3-12)10-14(11-23)17(19)18-15-6-8-16(9-7-15)24(20,21)22;/h2-9,14,23H,10-11H2,1H3,(H,18,19)(H,20,21,22);/q;+1/p-1
InChIKeyOFIRTKYGQLSDKG-UHFFFAOYSA-M
XLogP-0.37
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid
CID 15120735
4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 91928788
sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate
CID 23701599
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482
potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate
CID 88792537
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
2-ethyl-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]butanamide
CID 1291155
4-[(2-benzyl-3-sulfanylpropanoyl)amino]benzamide
CID 19842346
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
N-(4-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2954412

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate?
The IUPAC name of sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate (CID 23701624) is sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate.
What is the SMILES notation for sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate?
The canonical SMILES for sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate is Cc1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate?
The InChIKey is OFIRTKYGQLSDKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO4S2.Na/c1-12-2-4-13(5-3-12)10-14(11-23)17(19)18-15-6-8-16(9-7-15)24(20,21)22;/h2-9,14,23H,10-11H2,1H3,(H,18,19)(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate?
sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate has a molecular weight of 387.46 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate is sourced from PubChem (CID 23701624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).