3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide

C21H26N2O3S — CID 11531144

IUPAC3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)c(S(=O)(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H26N2O3S/c1-20(2,3)15-11-17(21(4,5)6)19(24)18(12-15)27(25,26)23-16-9-7-14(13-22)8-10-16/h7-12,23-24H,1-6H3
InChIKeyMLTPJMBACKHPTF-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.66
Rot. Bonds3

About 3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide

3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide (PubChem CID 11531144) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide
PubChem CID11531144
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide
SMILESCC(C)(C)c1cc(C(C)(C)C)c(O)c(S(=O)(=O)Nc2ccc(C#N)cc2)c1
InChIInChI=1S/C21H26N2O3S/c1-20(2,3)15-11-17(21(4,5)6)19(24)18(12-15)27(25,26)23-16-9-7-14(13-22)8-10-16/h7-12,23-24H,1-6H3
InChIKeyMLTPJMBACKHPTF-UHFFFAOYSA-N
XLogP4.66
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyanophenyl)-3,4-dimethylbenzenesulfonamide
CID 26969626
4-amino-N-(4-cyanophenyl)-2-methylbenzenesulfonamide
CID 43257695
5-amino-2-bromo-N-(4-cyanophenyl)benzenesulfonamide
CID 65201995
N-(4-cyanophenyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326514
2,4-dibromo-N-(4-cyanophenyl)benzenesulfonamide
CID 47257475
(4-cyanophenyl)sulfamic acid
CID 15847253
2-chloro-4-cyano-N-(3-hydroxy-4-methylphenyl)benzenesulfonamide
CID 103988582
N-(4-cyanophenyl)-2-methoxybenzenesulfonamide
CID 47104401
5-bromo-N-(4-cyanophenyl)-2-ethoxybenzenesulfonamide
CID 7939000
2-amino-N-(4-cyanophenyl)-4-methoxybenzenesulfonamide
CID 29296458
4-amino-2-chloro-N-(4-cyanophenyl)benzenesulfonamide
CID 28553639
4-amino-2-bromo-N-(4-cyanophenyl)benzenesulfonamide
CID 43256061

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide?
The IUPAC name of 3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide (CID 11531144) is 3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide is CC(C)(C)c1cc(C(C)(C)C)c(O)c(S(=O)(=O)Nc2ccc(C#N)cc2)c1.
What is the InChIKey of 3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide?
The InChIKey is MLTPJMBACKHPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-20(2,3)15-11-17(21(4,5)6)19(24)18(12-15)27(25,26)23-16-9-7-14(13-22)8-10-16/h7-12,23-24H,1-6H3.
What are the key properties of 3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide?
3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-(4-cyanophenyl)-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 11531144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).