4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide

C17H19NO3S — CID 1249997

IUPAC4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C=O)c2)cc1
InChIInChI=1S/C17H19NO3S/c1-17(2,3)14-7-9-16(10-8-14)22(20,21)18-15-6-4-5-13(11-15)12-19/h4-12,18H,1-3H3
InChIKeyUBZNHVGVFJYNSN-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.60
Rot. Bonds4

About 4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide

4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide (PubChem CID 1249997) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide
PubChem CID1249997
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C=O)c2)cc1
InChIInChI=1S/C17H19NO3S/c1-17(2,3)14-7-9-16(10-8-14)22(20,21)18-15-6-4-5-13(11-15)12-19/h4-12,18H,1-3H3
InChIKeyUBZNHVGVFJYNSN-UHFFFAOYSA-N
XLogP3.60
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]methylideneamino]thiourea
CID 168535590
3-[(4-tert-butylphenyl)sulfonylamino]benzoate
CID 7720201
3-formyl-N-phenylbenzenesulfonamide
CID 22601475
3-[(4-tert-butylphenyl)sulfonylamino]-N-methylbenzamide
CID 31580711
N-(3-formylphenyl)-1-methylpyrazole-4-sulfonamide
CID 106912960
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
ethyl 2-[3-[(4-tert-butylphenyl)sulfonylamino]phenyl]-3-oxopropanoate
CID 141300159
N-[3-(4-tert-butylbenzoyl)phenyl]-4-chlorobenzenesulfonamide
CID 92682052
4-tert-butyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 5185775
4-tert-butyl-N-[3-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]benzenesulfonamide
CID 168578607
N-(3-formylphenyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 106913044
4-tert-butyl-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzenesulfonamide
CID 3856814

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide (CID 1249997) is 4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(C=O)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide?
The InChIKey is UBZNHVGVFJYNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-17(2,3)14-7-9-16(10-8-14)22(20,21)18-15-6-4-5-13(11-15)12-19/h4-12,18H,1-3H3.
What are the key properties of 4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide?
4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide has a molecular weight of 317.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide is sourced from PubChem (CID 1249997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).