3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide

C15H15IN2O3S — CID 58431453

IUPAC3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide
SMILESCc1cc(I)ccc1Cc1cnccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C15H15IN2O3S/c1-10-7-13(16)4-3-11(10)8-12-9-17-6-5-14(12)15(19)18-22(2,20)21/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyYJEWRJKJFOXBSD-UHFFFAOYSA-N
MW430.27 g/mol
LogP2.27
Rot. Bonds4

About 3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide

3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide (PubChem CID 58431453) has the molecular formula C15H15IN2O3S and a molecular weight of 430.27 g/mol. Its IUPAC name is 3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide.

Molecular Properties

Compound Name3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide
PubChem CID58431453
Molecular FormulaC15H15IN2O3S
Molecular Weight430.27 g/mol
Exact Mass429.98
IUPAC Name3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide
SMILESCc1cc(I)ccc1Cc1cnccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C15H15IN2O3S/c1-10-7-13(16)4-3-11(10)8-12-9-17-6-5-14(12)15(19)18-22(2,20)21/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyYJEWRJKJFOXBSD-UHFFFAOYSA-N
XLogP2.27
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluoro-4-iodophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
CID 58431576
N-[(1R)-1,2-dihydroxyethoxy]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 163863408
3-ethyl-N-methylpyridine-4-carboxamide
CID 130718112
(4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one
CID 58431489
1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[(2,3,4,5,6-pentafluorophenyl)methoxy]ethanone
CID 58431569
N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 159528212
1-[1-[3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carbonyl]piperidin-4-yl]-3-(4-methylphenyl)propan-2-one
CID 58431486
3-(methanesulfonamido)-4-methyl-N-(3-methyl-4-pyridinyl)benzamide
CID 56803470
N-(4-iodo-2-methylphenyl)-4-(methanesulfonamido)benzamide
CID 1249872
1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethanone
CID 58431558
3-chloro-N-[2-(methanesulfonamido)ethyl]pyridine-4-carboxamide
CID 66464224
3-[[5-methyl-1-[4-(methylcarbamoyl)phenyl]pyrazol-4-yl]methyl]pyridine-4-carboxylic acid
CID 159300245

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide?
The IUPAC name of 3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide (CID 58431453) is 3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide.
What is the SMILES notation for 3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide?
The canonical SMILES for 3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide is Cc1cc(I)ccc1Cc1cnccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide?
The InChIKey is YJEWRJKJFOXBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O3S/c1-10-7-13(16)4-3-11(10)8-12-9-17-6-5-14(12)15(19)18-22(2,20)21/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide?
3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide has a molecular weight of 430.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodo-2-methylphenyl)methyl]-N-methylsulfonylpyridine-4-carboxamide is sourced from PubChem (CID 58431453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).