4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide

C20H20ClNO3S — CID 2398569

IUPAC4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ccccc23)cc1
InChIInChI=1S/C20H20ClNO3S/c1-20(2,3)13-8-10-14(11-9-13)26(24,25)22-18-12-17(21)19(23)16-7-5-4-6-15(16)18/h4-12,22-23H,1-3H3
InChIKeyAXPKSNZAAXRXNR-UHFFFAOYSA-N
MW389.90 g/mol
LogP5.30
Rot. Bonds3

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

4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide (PubChem CID 2398569) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
PubChem CID2398569
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ccccc23)cc1
InChIInChI=1S/C20H20ClNO3S/c1-20(2,3)13-8-10-14(11-9-13)26(24,25)22-18-12-17(21)19(23)16-7-5-4-6-15(16)18/h4-12,22-23H,1-3H3
InChIKeyAXPKSNZAAXRXNR-UHFFFAOYSA-N
XLogP5.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide (CID 2398569) is 4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c3ccccc23)cc1.
What is the InChIKey of 4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide?
The InChIKey is AXPKSNZAAXRXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-20(2,3)13-8-10-14(11-9-13)26(24,25)22-18-12-17(21)19(23)16-7-5-4-6-15(16)18/h4-12,22-23H,1-3H3.
What are the key properties of 4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide?
4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide has a molecular weight of 389.90 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-chloro-4-hydroxynaphthalen-1-yl)benzenesulfonamide is sourced from PubChem (CID 2398569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).