N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide

C17H19N3O3S — CID 4605213

IUPACN-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide
SMILESCC(C)(C)S(=O)(=O)c1ccccc1C=NNC(=O)c1ccncc1
InChIInChI=1S/C17H19N3O3S/c1-17(2,3)24(22,23)15-7-5-4-6-14(15)12-19-20-16(21)13-8-10-18-11-9-13/h4-12H,1-3H3,(H,20,21)
InChIKeyROKLWHXDEVJMDS-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.42
Rot. Bonds4

About N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide

N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide (PubChem CID 4605213) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide
PubChem CID4605213
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide
SMILESCC(C)(C)S(=O)(=O)c1ccccc1C=NNC(=O)c1ccncc1
InChIInChI=1S/C17H19N3O3S/c1-17(2,3)24(22,23)15-7-5-4-6-14(15)12-19-20-16(21)13-8-10-18-11-9-13/h4-12H,1-3H3,(H,20,21)
InChIKeyROKLWHXDEVJMDS-UHFFFAOYSA-N
XLogP2.42
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 690992
N-[(2-ethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 690991
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
N-[(Z)-[2-[3-(2-methylphenoxy)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 6090639
N-[(4-methoxynaphthalen-1-yl)methylideneamino]pyridine-4-carboxamide
CID 904375
manganese(2+);[2-methoxy-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]oxidanium
CID 50910170
N-(1H-indol-3-ylmethylideneamino)pyridine-4-carboxamide
CID 5488
4-[[2-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 6875276
chloroform;N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 139060030
N-[(E)-[2-(2-nitrophenoxy)phenyl]methylideneamino]pyridine-4-carboxamide
CID 6870476
[3-benzoyloxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 5106665
N-[(E)-(2,4-difluorophenyl)methylideneamino]pyridine-4-carboxamide
CID 6902849

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide (CID 4605213) is N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide is CC(C)(C)S(=O)(=O)c1ccccc1C=NNC(=O)c1ccncc1.
What is the InChIKey of N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide?
The InChIKey is ROKLWHXDEVJMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-17(2,3)24(22,23)15-7-5-4-6-14(15)12-19-20-16(21)13-8-10-18-11-9-13/h4-12H,1-3H3,(H,20,21).
What are the key properties of N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide?
N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butylsulfonylphenyl)methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 4605213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).