N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide

C12H9ClN2O5S — CID 2872973

IUPACN-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C12H9ClN2O5S/c13-11-6-8(4-5-12(11)16)14-21(19,20)10-3-1-2-9(7-10)15(17)18/h1-7,14,16H
InChIKeyJASNKLDWZAYCSW-UHFFFAOYSA-N
MW328.73 g/mol
LogP2.75
Rot. Bonds4

About N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide

N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide (PubChem CID 2872973) has the molecular formula C12H9ClN2O5S and a molecular weight of 328.73 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide
PubChem CID2872973
Molecular FormulaC12H9ClN2O5S
Molecular Weight328.73 g/mol
Exact Mass327.99
IUPAC NameN-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C12H9ClN2O5S/c13-11-6-8(4-5-12(11)16)14-21(19,20)10-3-1-2-9(7-10)15(17)18/h1-7,14,16H
InChIKeyJASNKLDWZAYCSW-UHFFFAOYSA-N
XLogP2.75
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 52.75
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 N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide (CID 2872973) is N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c1.
What is the InChIKey of N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide?
The InChIKey is JASNKLDWZAYCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O5S/c13-11-6-8(4-5-12(11)16)14-21(19,20)10-3-1-2-9(7-10)15(17)18/h1-7,14,16H.
What are the key properties of N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide?
N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide has a molecular weight of 328.73 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hydroxyphenyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2872973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).