2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

C19H16N2O7S2 — CID 22695701

IUPAC2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O7S2/c1-11-6-7-12(8-16(11)21(25)26)30(27,28)20-15-9-17(29-10-18(22)23)19(24)14-5-3-2-4-13(14)15/h2-9,20,24H,10H2,1H3,(H,22,23)
InChIKeyNYMGZFXBDHNNOY-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.74
Rot. Bonds7

About 2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid

2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (PubChem CID 22695701) has the molecular formula C19H16N2O7S2 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
PubChem CID22695701
Molecular FormulaC19H16N2O7S2
Molecular Weight448.48 g/mol
Exact Mass448.04
IUPAC Name2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C19H16N2O7S2/c1-11-6-7-12(8-16(11)21(25)26)30(27,28)20-15-9-17(29-10-18(22)23)19(24)14-5-3-2-4-13(14)15/h2-9,20,24H,10H2,1H3,(H,22,23)
InChIKeyNYMGZFXBDHNNOY-UHFFFAOYSA-N
XLogP3.74
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid (CID 22695701) is 2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is Cc1ccc(S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
The InChIKey is NYMGZFXBDHNNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7S2/c1-11-6-7-12(8-16(11)21(25)26)30(27,28)20-15-9-17(29-10-18(22)23)19(24)14-5-3-2-4-13(14)15/h2-9,20,24H,10H2,1H3,(H,22,23).
What are the key properties of 2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid?
2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid has a molecular weight of 448.48 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 22695701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).