N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide

C16H27N2O2S+ — CID 68847871

IUPACN-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NC2C[N+](C)(C)C2)cc1
InChIInChI=1S/C16H27N2O2S/c1-4-5-6-7-14-8-10-16(11-9-14)21(19,20)17-15-12-18(2,3)13-15/h8-11,15,17H,4-7,12-13H2,1-3H3/q+1
InChIKeyFMSDWJGDGJGLJD-UHFFFAOYSA-N
MW311.47 g/mol
LogP2.16
Rot. Bonds7

About N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide

N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide (PubChem CID 68847871) has the molecular formula C16H27N2O2S+ and a molecular weight of 311.47 g/mol. Its IUPAC name is N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide
PubChem CID68847871
Molecular FormulaC16H27N2O2S+
Molecular Weight311.47 g/mol
Exact Mass311.18
IUPAC NameN-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide
SMILESCCCCCc1ccc(S(=O)(=O)NC2C[N+](C)(C)C2)cc1
InChIInChI=1S/C16H27N2O2S/c1-4-5-6-7-14-8-10-16(11-9-14)21(19,20)17-15-12-18(2,3)13-15/h8-11,15,17H,4-7,12-13H2,1-3H3/q+1
InChIKeyFMSDWJGDGJGLJD-UHFFFAOYSA-N
XLogP2.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-hexylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 84556985
N-cyclooctyl-4-propylbenzenesulfonamide
CID 19681104
N-piperidin-4-yl-4-propylbenzenesulfonamide
CID 43603347
4-(3-aminopropyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114552052
4-butylbenzenesulfonohydrazide
CID 17255521
1-cyclopentylsulfonyl-4-pentylbenzene
CID 173140440
2-[1,1-dimethyl-4-[(4-pentylphenyl)sulfonylamino]piperidin-1-ium-4-yl]acetate
CID 71463291
potassium 4-pentylbenzenesulfonate
CID 23687480
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
N-(1-adamantyl)-4-butylbenzenesulfonamide
CID 19681549
N-[1-(4-butylbenzoyl)piperidin-4-yl]benzenesulfonamide
CID 41470537

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide?
The IUPAC name of N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide (CID 68847871) is N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide?
The canonical SMILES for N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NC2C[N+](C)(C)C2)cc1.
What is the InChIKey of N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide?
The InChIKey is FMSDWJGDGJGLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N2O2S/c1-4-5-6-7-14-8-10-16(11-9-14)21(19,20)17-15-12-18(2,3)13-15/h8-11,15,17H,4-7,12-13H2,1-3H3/q+1.
What are the key properties of N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide?
N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide has a molecular weight of 311.47 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dimethylazetidin-1-ium-3-yl)-4-pentylbenzenesulfonamide is sourced from PubChem (CID 68847871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).