N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide

C20H22F3N5O4S — CID 144807039

IUPACN-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC1CCOc2ccc(NC(=O)c3cnc(C(F)(F)F)cn3)cc21
InChIInChI=1S/C20H22F3N5O4S/c1-19(2,18(24)25)33(30,31)10-11-5-6-32-15-4-3-12(7-13(11)15)28-17(29)14-8-27-16(9-26-14)20(21,22)23/h3-4,7-9,11H,5-6,10H2,1-2H3,(H3,24,25)(H,28,29)
InChIKeyCHWRRDFMPAGXBQ-UHFFFAOYSA-N
MW485.49 g/mol
LogP2.74
Rot. Bonds6

About N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide

N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 144807039) has the molecular formula C20H22F3N5O4S and a molecular weight of 485.49 g/mol. Its IUPAC name is N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide
PubChem CID144807039
Molecular FormulaC20H22F3N5O4S
Molecular Weight485.49 g/mol
Exact Mass485.13
IUPAC NameN-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide
SMILES[H]/N=C(\N)C(C)(C)S(=O)(=O)CC1CCOc2ccc(NC(=O)c3cnc(C(F)(F)F)cn3)cc21
InChIInChI=1S/C20H22F3N5O4S/c1-19(2,18(24)25)33(30,31)10-11-5-6-32-15-4-3-12(7-13(11)15)28-17(29)14-8-27-16(9-26-14)20(21,22)23/h3-4,7-9,11H,5-6,10H2,1-2H3,(H3,24,25)(H,28,29)
InChIKeyCHWRRDFMPAGXBQ-UHFFFAOYSA-N
XLogP2.74
TPSA148.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-2H-chromen-6-yl]-5-prop-1-ynoxypyridine-2-carboxamide
CID 144807054
N-[8-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-methoxypyridine-2-carboxamide
CID 144807097
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-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-1H-isochromen-6-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 134426736
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N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(dipropylamino)pyrazine-2-carboxamide
CID 109289086
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 695351
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxypropylamino)pyrazine-2-carboxamide
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CID 2931160
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CID 109280201
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide?
The IUPAC name of 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) is N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide?
The canonical SMILES for N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide is [H]/N=C(\N)C(C)(C)S(=O)(=O)CC1CCOc2ccc(NC(=O)c3cnc(C(F)(F)F)cn3)cc21.
What is the InChIKey of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide?
The InChIKey is CHWRRDFMPAGXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4S/c1-19(2,18(24)25)33(30,31)10-11-5-6-32-15-4-3-12(7-13(11)15)28-17(29)14-8-27-16(9-26-14)20(21,22)23/h3-4,7-9,11H,5-6,10H2,1-2H3,(H3,24,25)(H,28,29).
What are the key properties of N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide?
N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 485.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-amino-1-imino-2-methylpropan-2-yl)sulfonylmethyl]-3,4-dihydro-2H-chromen-6-yl]-5-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 144807039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).