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

C17H18NO5S2- — CID 91928788

IUPAC4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
SMILESCOc1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C17H19NO5S2/c1-23-15-6-2-12(3-7-15)10-13(11-24)17(19)18-14-4-8-16(9-5-14)25(20,21)22/h2-9,13,24H,10-11H2,1H3,(H,18,19)(H,20,21,22)/p-1
InChIKeyARRSWKMPTYGGTF-UHFFFAOYSA-M
MW380.47 g/mol
LogP2.33
Rot. Bonds7

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

4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate (PubChem CID 91928788) has the molecular formula C17H18NO5S2- and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate.

Molecular Properties

Compound Name4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
PubChem CID91928788
Molecular FormulaC17H18NO5S2-
Molecular Weight380.47 g/mol
Exact Mass380.06
IUPAC Name4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
SMILESCOc1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C17H19NO5S2/c1-23-15-6-2-12(3-7-15)10-13(11-24)17(19)18-14-4-8-16(9-5-14)25(20,21)22/h2-9,13,24H,10-11H2,1H3,(H,18,19)(H,20,21,22)/p-1
InChIKeyARRSWKMPTYGGTF-UHFFFAOYSA-M
XLogP2.33
TPSA95.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 23701624
2-benzyl-N-(4-methoxyphenyl)-3-sulfanylpropanamide
CID 19904478
4-(4-methoxyanilino)-3-[(4-methoxyphenyl)methyl]-4-oxobutanoate
CID 4248992
sodium 2-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]ethanesulfonate
CID 23701625
4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonic acid
CID 15120735
barium(2+);bis(4-[[2-(4-methoxyphenyl)acetyl]amino]benzenesulfonate)
CID 45049422
4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120686
(2S)-2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoic acid
CID 88752303
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
1-(4-methoxyphenyl)-3-[4-(2-sulfanylpropyl)phenyl]urea
CID 137474747
sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate
CID 23701599
2-(4-methoxyphenyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 2222071

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate?
The IUPAC name of 4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate (CID 91928788) is 4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate.
What is the SMILES notation for 4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate?
The canonical SMILES for 4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate is COc1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate?
The InChIKey is ARRSWKMPTYGGTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO5S2/c1-23-15-6-2-12(3-7-15)10-13(11-24)17(19)18-14-4-8-16(9-5-14)25(20,21)22/h2-9,13,24H,10-11H2,1H3,(H,18,19)(H,20,21,22)/p-1.
What are the key properties of 4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate?
4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate has a molecular weight of 380.47 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate is sourced from PubChem (CID 91928788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).