N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide

C22H28N4O4S — CID 144807097

IUPACN-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC1CCCc2ccc(NC(=O)c3ccc(OC)cn3)cc21
InChIInChI=1S/C22H28N4O4S/c1-22(2,21(23)24)31(28,29)13-15-6-4-5-14-7-8-16(11-18(14)15)26-20(27)19-10-9-17(30-3)12-25-19/h7-12,15H,4-6,13H2,1-3H3,(H3,23,24)(H,26,27)
InChIKeyDGTKRTGMWJDNHC-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.89
Rot. Bonds7

About N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide

N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide (PubChem CID 144807097) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide
PubChem CID144807097
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC1CCCc2ccc(NC(=O)c3ccc(OC)cn3)cc21
InChIInChI=1S/C22H28N4O4S/c1-22(2,21(23)24)31(28,29)13-15-6-4-5-14-7-8-16(11-18(14)15)26-20(27)19-10-9-17(30-3)12-25-19/h7-12,15H,4-6,13H2,1-3H3,(H3,23,24)(H,26,27)
InChIKeyDGTKRTGMWJDNHC-UHFFFAOYSA-N
XLogP2.89
TPSA135.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 134426736
N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide
CID 144807054
N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide
CID 144807039
N-[4-fluoro-3-[(3-imino-2-methylhexan-2-yl)sulfonylmethyl]phenyl]-5-methoxypyridine-2-carboxamide
CID 144651879
ethyl 2-[7-[(4-carbamimidoylbenzoyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate;hydrochloride
CID 70053284
2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 82079561
N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]formamide;2,4-dimethyl-1,3-oxazole
CID 144807091
N-[4-fluoro-3-[3-(4-imino-5,5-dimethylhexan-3-yl)-4-methyloxolan-3-yl]phenyl]-5-methoxypyridine-2-carboxamide
CID 123883139
[(3R)-4-fluoro-3-[3-[(5-methoxypyridine-2-carbonyl)amino]phenyl]butyl] carbamimidate
CID 139564255
N-(2-amino-2-oxoethyl)-5-methoxypyridine-2-carboxamide
CID 70798134
methyl 6-(2,3-dihydro-1H-inden-5-ylcarbamoyl)pyridine-3-carboxylate
CID 32642819
N-[3-[(2S,5S)-6-amino-2,5-dimethyl-4,5-dihydro-3H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137397316

Frequently Asked Questions

What is the IUPAC name of N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide (CID 144807097) is N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide is [H]/N=C(\N)C(C)(C)S(=O)(=O)CC1CCCc2ccc(NC(=O)c3ccc(OC)cn3)cc21.
What is the InChIKey of N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide?
The InChIKey is DGTKRTGMWJDNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-22(2,21(23)24)31(28,29)13-15-6-4-5-14-7-8-16(11-18(14)15)26-20(27)19-10-9-17(30-3)12-25-19/h7-12,15H,4-6,13H2,1-3H3,(H3,23,24)(H,26,27).
What are the key properties of N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide?
N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 144807097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).