3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide

C18H14ClNO4S — CID 58565627

IUPAC3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ccccc23)c1
InChIInChI=1S/C18H14ClNO4S/c1-11(21)12-5-4-6-13(9-12)25(23,24)20-17-10-16(19)18(22)15-8-3-2-7-14(15)17/h2-10,20,22H,1H3
InChIKeyZZIWIVXJZLFSAL-UHFFFAOYSA-N
MW375.83 g/mol
LogP4.20
Rot. Bonds4

About 3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide

3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide (PubChem CID 58565627) has the molecular formula C18H14ClNO4S and a molecular weight of 375.83 g/mol. Its IUPAC name is 3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
PubChem CID58565627
Molecular FormulaC18H14ClNO4S
Molecular Weight375.83 g/mol
Exact Mass375.03
IUPAC Name3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ccccc23)c1
InChIInChI=1S/C18H14ClNO4S/c1-11(21)12-5-4-6-13(9-12)25(23,24)20-17-10-16(19)18(22)15-8-3-2-7-14(15)17/h2-10,20,22H,1H3
InChIKeyZZIWIVXJZLFSAL-UHFFFAOYSA-N
XLogP4.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide?
The IUPAC name of 3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide (CID 58565627) is 3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ccccc23)c1.
What is the InChIKey of 3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide?
The InChIKey is ZZIWIVXJZLFSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO4S/c1-11(21)12-5-4-6-13(9-12)25(23,24)20-17-10-16(19)18(22)15-8-3-2-7-14(15)17/h2-10,20,22H,1H3.
What are the key properties of 3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide?
3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide has a molecular weight of 375.83 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide is sourced from PubChem (CID 58565627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).