(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate

C20H18NO5S2- — CID 7720329

IUPAC(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate
SMILESCc1ccc(S(=O)(=O)Nc2cc(SC(C)C(=O)[O-])c(O)c3ccccc23)cc1
InChIInChI=1S/C20H19NO5S2/c1-12-7-9-14(10-8-12)28(25,26)21-17-11-18(27-13(2)20(23)24)19(22)16-6-4-3-5-15(16)17/h3-11,13,21-22H,1-2H3,(H,23,24)/p-1
InChIKeyPTTGXYOHSYHNDY-UHFFFAOYSA-M
MW416.50 g/mol
LogP2.89
Rot. Bonds6

About (2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate

(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate (PubChem CID 7720329) has the molecular formula C20H18NO5S2- and a molecular weight of 416.50 g/mol. Its IUPAC name is (2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Name(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate
PubChem CID7720329
Molecular FormulaC20H18NO5S2-
Molecular Weight416.50 g/mol
Exact Mass416.06
IUPAC Name(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate
SMILESCc1ccc(S(=O)(=O)Nc2cc(SC(C)C(=O)[O-])c(O)c3ccccc23)cc1
InChIInChI=1S/C20H19NO5S2/c1-12-7-9-14(10-8-12)28(25,26)21-17-11-18(27-13(2)20(23)24)19(22)16-6-4-3-5-15(16)17/h3-11,13,21-22H,1-2H3,(H,23,24)/p-1
InChIKeyPTTGXYOHSYHNDY-UHFFFAOYSA-M
XLogP2.89
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide
CID 1297152
4-chloro-N-[4-hydroxy-3-(4-methylphenyl)sulfanylnaphthalen-1-yl]-3-methylbenzenesulfonamide
CID 25040306
N-[3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-4-hydroxynaphthalen-1-yl]-4-methylbenzenesulfonamide
CID 2231022
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide
CID 71548701
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
methyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
CID 2486172
N-(4-hydroxy-3-phenylsulfanylnaphthalen-1-yl)naphthalene-2-sulfonamide
CID 58565599
3-amino-N-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]iminobenzamide
CID 3463382
1,3-bis[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 170548847
ethyl 2-[1,4-bis[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 2835145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate?
The IUPAC name of (2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate (CID 7720329) is (2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate.
What is the SMILES notation for (2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate?
The canonical SMILES for (2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate is Cc1ccc(S(=O)(=O)Nc2cc(SC(C)C(=O)[O-])c(O)c3ccccc23)cc1.
What is the InChIKey of (2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate?
The InChIKey is PTTGXYOHSYHNDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19NO5S2/c1-12-7-9-14(10-8-12)28(25,26)21-17-11-18(27-13(2)20(23)24)19(22)16-6-4-3-5-15(16)17/h3-11,13,21-22H,1-2H3,(H,23,24)/p-1.
What are the key properties of (2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate?
(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate has a molecular weight of 416.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate is sourced from PubChem (CID 7720329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).