N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide

C17H23N3O2S — CID 113009555

IUPACN-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide
SMILESCCCCNc1ccc(NS(=O)(=O)CCc2ccccc2)cn1
InChIInChI=1S/C17H23N3O2S/c1-2-3-12-18-17-10-9-16(14-19-17)20-23(21,22)13-11-15-7-5-4-6-8-15/h4-10,14,20H,2-3,11-13H2,1H3,(H,18,19)
InChIKeyLMRXVYXSXQDMIQ-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.28
Rot. Bonds9

About N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide

N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide (PubChem CID 113009555) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide
PubChem CID113009555
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC NameN-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide
SMILESCCCCNc1ccc(NS(=O)(=O)CCc2ccccc2)cn1
InChIInChI=1S/C17H23N3O2S/c1-2-3-12-18-17-10-9-16(14-19-17)20-23(21,22)13-11-15-7-5-4-6-8-15/h4-10,14,20H,2-3,11-13H2,1H3,(H,18,19)
InChIKeyLMRXVYXSXQDMIQ-UHFFFAOYSA-N
XLogP3.28
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-2-phenylethanesulfonamide
CID 113010814
N-[6-[(4-methylphenyl)methylamino]-3-pyridinyl]-2-phenylethanesulfonamide
CID 113011837
N-[6-[2-(2-methoxyphenyl)ethylamino]-3-pyridinyl]butane-1-sulfonamide
CID 113013406
N-[4-(butylamino)phenyl]-3-phenylpropane-1-sulfonamide
CID 112980309
N-[4-(3-phenylpropylamino)phenyl]propane-1-sulfonamide
CID 112984765
N-(6-amino-3-pyridinyl)-2-phenylethanesulfonamide
CID 60792395
N-[6-(2-chloroanilino)-3-pyridinyl]-2-phenylethanesulfonamide
CID 113018483
N-[6-(2-ethylanilino)-3-pyridinyl]-3-phenylpropane-1-sulfonamide
CID 113017433
N-[5-(3,4-dimethylanilino)-2-pyridinyl]-2-phenylethanesulfonamide
CID 113032157
N-[5-(3-phenylpropylamino)-2-pyridinyl]benzenesulfonamide
CID 113029860
N-[6-(3-chloroanilino)-3-pyridinyl]-2-phenylethanesulfonamide
CID 113018574
N-[6-[butyl(methyl)amino]-3-pyridinyl]-3-phenylpropane-1-sulfonamide
CID 113015430

Frequently Asked Questions

What is the IUPAC name of N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide?
The IUPAC name of N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide (CID 113009555) is N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide.
What is the SMILES notation for N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide?
The canonical SMILES for N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide is CCCCNc1ccc(NS(=O)(=O)CCc2ccccc2)cn1.
What is the InChIKey of N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide?
The InChIKey is LMRXVYXSXQDMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-2-3-12-18-17-10-9-16(14-19-17)20-23(21,22)13-11-15-7-5-4-6-8-15/h4-10,14,20H,2-3,11-13H2,1H3,(H,18,19).
What are the key properties of N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide?
N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide has a molecular weight of 333.46 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(butylamino)-3-pyridinyl]-2-phenylethanesulfonamide is sourced from PubChem (CID 113009555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).