N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide

C13H19NO3S — CID 106912861

IUPACN-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)Nc1ccc(C=O)cc1
InChIInChI=1S/C13H19NO3S/c1-13(2,3)8-9-18(16,17)14-12-6-4-11(10-15)5-7-12/h4-7,10,14H,8-9H2,1-3H3
InChIKeyPNVHUNIZKZXETD-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.68
Rot. Bonds5

About N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide

N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide (PubChem CID 106912861) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide
PubChem CID106912861
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC NameN-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide
SMILESCC(C)(C)CCS(=O)(=O)Nc1ccc(C=O)cc1
InChIInChI=1S/C13H19NO3S/c1-13(2,3)8-9-18(16,17)14-12-6-4-11(10-15)5-7-12/h4-7,10,14H,8-9H2,1-3H3
InChIKeyPNVHUNIZKZXETD-UHFFFAOYSA-N
XLogP2.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.68
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

N-[4-(chloromethyl)phenyl]-3,3-dimethylbutane-1-sulfonamide
CID 103521723
N-(4-cyanophenyl)-3,3-dimethylbutane-1-sulfonamide
CID 103727884
2-ethoxy-N-(4-formylphenyl)ethanesulfonamide
CID 106912887
N-(6-bromonaphthalen-2-yl)-3,3-dimethylbutane-1-sulfonamide
CID 103521261
1-(dimethylsulfamoylamino)-4-formylbenzene
CID 58614334
N-(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylbutane-1-sulfonamide
CID 103521316
N-(2-iodophenyl)-3,3-dimethylbutane-1-sulfonamide
CID 103727880
N-[4-(tert-butylamino)phenyl]propane-1-sulfonamide
CID 112984927
3-(3,3-dimethylbutylsulfonylamino)benzenesulfonamide
CID 103727879
3,3-dimethyl-N-[3-(methylaminomethyl)phenyl]butane-1-sulfonamide
CID 103521428
N-(6-fluoro-2-pyridinyl)-3,3-dimethylbutane-1-sulfonamide
CID 103522016
N-[4-(4-amino-2-methylbutan-2-yl)phenyl]propane-1-sulfonamide
CID 79830757

Frequently Asked Questions

What is the IUPAC name of N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide (CID 106912861) is N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide is CC(C)(C)CCS(=O)(=O)Nc1ccc(C=O)cc1.
What is the InChIKey of N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is PNVHUNIZKZXETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-13(2,3)8-9-18(16,17)14-12-6-4-11(10-15)5-7-12/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide?
N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 269.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-formylphenyl)-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 106912861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).