N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide

C16H12N2O5S — CID 2862809

IUPACN-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1
InChIInChI=1S/C16H12N2O5S/c19-16-9-8-15(13-6-1-2-7-14(13)16)17-24(22,23)12-5-3-4-11(10-12)18(20)21/h1-10,17,19H
InChIKeyIGEDVNBXZOPMBY-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.25
Rot. Bonds4

About N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide

N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide (PubChem CID 2862809) has the molecular formula C16H12N2O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide
PubChem CID2862809
Molecular FormulaC16H12N2O5S
Molecular Weight344.35 g/mol
Exact Mass344.05
IUPAC NameN-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1
InChIInChI=1S/C16H12N2O5S/c19-16-9-8-15(13-6-1-2-7-14(13)16)17-24(22,23)12-5-3-4-11(10-12)18(20)21/h1-10,17,19H
InChIKeyIGEDVNBXZOPMBY-UHFFFAOYSA-N
XLogP3.25
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

CID 135513128
CID 135513128
CID 104703
CID 104703
CID 10656
CID 10656
CID 746288
CID 746288
CID 746362
CID 746362
CID 871185
CID 871185
CID 1106000
CID 1106000
CID 2939678
CID 2939678
CID 22695701
CID 22695701
CID 25073558
CID 25073558
CID 3718032
CID 3718032
CID 726569
CID 726569

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide (CID 2862809) is N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c3ccccc23)c1.
What is the InChIKey of N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide?
The InChIKey is IGEDVNBXZOPMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5S/c19-16-9-8-15(13-6-1-2-7-14(13)16)17-24(22,23)12-5-3-4-11(10-12)18(20)21/h1-10,17,19H.
What are the key properties of N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide?
N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide has a molecular weight of 344.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2862809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).