N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide

C21H26FN3O4S — CID 144651879

IUPACN-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide
SMILES[H]/N=C(\CCC)C(C)(C)S(=O)(=O)Cc1cc(NC(=O)c2ccc(OC)cn2)ccc1F
InChIInChI=1S/C21H26FN3O4S/c1-5-6-19(23)21(2,3)30(27,28)13-14-11-15(7-9-17(14)22)25-20(26)18-10-8-16(29-4)12-24-18/h7-12,23H,5-6,13H2,1-4H3,(H,25,26)/b23-19+
InChIKeyJWGMGWKKHOANQB-FCDQGJHFSA-N
MW435.52 g/mol
LogP3.99
Rot. Bonds9

About N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide

N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 144651879) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide
PubChem CID144651879
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC NameN-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide
SMILES[H]/N=C(\CCC)C(C)(C)S(=O)(=O)Cc1cc(NC(=O)c2ccc(OC)cn2)ccc1F
InChIInChI=1S/C21H26FN3O4S/c1-5-6-19(23)21(2,3)30(27,28)13-14-11-15(7-9-17(14)22)25-20(26)18-10-8-16(29-4)12-24-18/h7-12,23H,5-6,13H2,1-4H3,(H,25,26)/b23-19+
InChIKeyJWGMGWKKHOANQB-FCDQGJHFSA-N
XLogP3.99
TPSA109.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]pyridine-2-carboxamide
CID 144651865
N-(4-fluoro-3-propylphenyl)-5-methoxypyridine-2-carboxamide
CID 126634300
ethane;5-fluoro-N-[4-fluoro-3-[1-(3-imino-2-methylhexan-2-yl)sulfonylethyl]phenyl]pyridine-2-carboxamide;1-fluoro-2-methoxyethane
CID 144651963
2-[[5-(cyclopropylmethoxy)-2-fluorophenyl]methylsulfonyl]-2-methylpentan-3-imine;ethane;2-methoxypropane
CID 145351119
N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide
CID 123883139
N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide
CID 144807097
5-chloro-N-[4-fluoro-3-(hydroxymethyl)phenyl]pyridine-2-carboxamide
CID 90238140
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(2-methoxyethoxy)pyridine-2-carboxamide
CID 70234536
(E,2E)-4-[4-fluoro-3-[(3-imino-2-methylpentan-2-yl)sulfonylmethyl]phenoxy]-2-prop-2-enylidenehept-3-enenitrile
CID 166655477
5-bromo-N-[4-fluoro-3-(hydroxymethyl)phenyl]pyridine-2-carboxamide
CID 90238784
6-[(4-fluoro-3-methoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 114840542
5-(3,4-difluoroanilino)-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109199817

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide (CID 144651879) is N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide is [H]/N=C(\CCC)C(C)(C)S(=O)(=O)Cc1cc(NC(=O)c2ccc(OC)cn2)ccc1F.
What is the InChIKey of N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is JWGMGWKKHOANQB-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-5-6-19(23)21(2,3)30(27,28)13-14-11-15(7-9-17(14)22)25-20(26)18-10-8-16(29-4)12-24-18/h7-12,23H,5-6,13H2,1-4H3,(H,25,26)/b23-19+.
What are the key properties of N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide?
N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 144651879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).