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

C16H11ClN2O5S — CID 3718032

IUPAC4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(O)c3ccccc23)ccc1Cl
InChIInChI=1S/C16H11ClN2O5S/c17-13-6-5-10(9-15(13)19(21)22)25(23,24)18-14-7-8-16(20)12-4-2-1-3-11(12)14/h1-9,18,20H
InChIKeyJDYDEJYIVZNWQU-UHFFFAOYSA-N
MW378.79 g/mol
LogP3.91
Rot. Bonds4

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

4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide (PubChem CID 3718032) has the molecular formula C16H11ClN2O5S and a molecular weight of 378.79 g/mol. Its IUPAC name is 4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide
PubChem CID3718032
Molecular FormulaC16H11ClN2O5S
Molecular Weight378.79 g/mol
Exact Mass378.01
IUPAC Name4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(O)c3ccccc23)ccc1Cl
InChIInChI=1S/C16H11ClN2O5S/c17-13-6-5-10(9-15(13)19(21)22)25(23,24)18-14-7-8-16(20)12-4-2-1-3-11(12)14/h1-9,18,20H
InChIKeyJDYDEJYIVZNWQU-UHFFFAOYSA-N
XLogP3.91
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide (CID 3718032) is 4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(O)c3ccccc23)ccc1Cl.
What is the InChIKey of 4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide?
The InChIKey is JDYDEJYIVZNWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O5S/c17-13-6-5-10(9-15(13)19(21)22)25(23,24)18-14-7-8-16(20)12-4-2-1-3-11(12)14/h1-9,18,20H.
What are the key properties of 4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide?
4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide has a molecular weight of 378.79 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-hydroxynaphthalen-1-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 3718032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).