N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide

C16H20ClN3O2S — CID 133360241

IUPACN-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1CNc1ccnc(Cl)c1
InChIInChI=1S/C16H20ClN3O2S/c1-16(2,3)20-23(21,22)14-7-5-4-6-12(14)11-19-13-8-9-18-15(17)10-13/h4-10,20H,11H2,1-3H3,(H,18,19)
InChIKeyVQMGDBJWOUBVGD-UHFFFAOYSA-N
MW353.88 g/mol
LogP3.42
Rot. Bonds5

About N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide

N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide (PubChem CID 133360241) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide
PubChem CID133360241
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC NameN-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1CNc1ccnc(Cl)c1
InChIInChI=1S/C16H20ClN3O2S/c1-16(2,3)20-23(21,22)14-7-5-4-6-12(14)11-19-13-8-9-18-15(17)10-13/h4-10,20H,11H2,1-3H3,(H,18,19)
InChIKeyVQMGDBJWOUBVGD-UHFFFAOYSA-N
XLogP3.42
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]benzenesulfonamide
CID 133468803
N-tert-butyl-2-[[(3-chlorophenyl)methylamino]methyl]benzenesulfonamide
CID 48563112
2-[[(7-bromo-1,5-naphthyridin-4-yl)amino]methyl]-N-tert-butylbenzenesulfonamide
CID 133482451
N-tert-butyl-2-(trimethylstannylmethyl)benzenesulfonamide
CID 13372366
N-tert-butyl-2-[(pyridin-3-ylmethylamino)methyl]benzenesulfonamide
CID 48563030
2-chloro-N-[(2-pyrazol-1-ylphenyl)methyl]pyridin-4-amine
CID 103756564
2-chloro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-4-amine
CID 133439763
2-chloro-N-[2-(2-methylphenyl)ethyl]pyridin-4-amine
CID 102824301
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-chloropyridin-4-amine
CID 83089816
N-(2-chloro-4-pyridinyl)-2-methoxybenzenesulfonamide
CID 75448368
N-tert-butyl-2-[(thiophen-2-ylmethylamino)methyl]benzenesulfonamide
CID 48563028
N-[3-(benzenesulfonyl)propyl]-2-chloropyridin-4-amine
CID 133360299

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide (CID 133360241) is N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1CNc1ccnc(Cl)c1.
What is the InChIKey of N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide?
The InChIKey is VQMGDBJWOUBVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-16(2,3)20-23(21,22)14-7-5-4-6-12(14)11-19-13-8-9-18-15(17)10-13/h4-10,20H,11H2,1-3H3,(H,18,19).
What are the key properties of N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide?
N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide has a molecular weight of 353.88 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[(2-chloro-4-pyridinyl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 133360241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).