N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide

C12H17NO3S — CID 11402591

IUPACN-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)C=O)cc1
InChIInChI=1S/C12H17NO3S/c1-10-4-6-11(7-5-10)17(15,16)13-8-12(2,3)9-14/h4-7,9,13H,8H2,1-3H3
InChIKeyJDEGIJFEGZBSJU-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.50
Rot. Bonds5

About N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide

N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide (PubChem CID 11402591) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide
PubChem CID11402591
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC NameN-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(C)(C)C=O)cc1
InChIInChI=1S/C12H17NO3S/c1-10-4-6-11(7-5-10)17(15,16)13-8-12(2,3)9-14/h4-7,9,13H,8H2,1-3H3
InChIKeyJDEGIJFEGZBSJU-UHFFFAOYSA-N
XLogP1.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.50
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-(3-hydroxy-2,2-dimethylpropyl)-4-methylbenzenesulfonamide
CID 5174849
N-(2-amino-2,2-difluoroethyl)-4-methylbenzenesulfonamide
CID 130184477
N-[2,2-bis(prop-2-enyl)pent-4-enyl]-4-methylbenzenesulfonamide
CID 156694376
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659
4-methyl-N-[2-(4-methylphenyl)-1-oxopropan-2-yl]benzenesulfonamide
CID 101403953
N-(5-hydroxy-2,2-dimethylpentyl)-4-methylbenzenesulfonamide
CID 103896593
trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide
CID 123816444
N-[2,2-bis(4-methylphenyl)hexa-4,5-dienyl]-4-methylbenzenesulfonamide
CID 102424933
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
N-[2-(4-tert-butylphenyl)ethyl]-4-methylbenzenesulfonamide
CID 171485871
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-methylbenzenesulfonamide
CID 90497776
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide (CID 11402591) is N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(C)(C)C=O)cc1.
What is the InChIKey of N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide?
The InChIKey is JDEGIJFEGZBSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-10-4-6-11(7-5-10)17(15,16)13-8-12(2,3)9-14/h4-7,9,13H,8H2,1-3H3.
What are the key properties of N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide?
N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide has a molecular weight of 255.34 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 11402591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).