N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide

C17H17F3N4O4S — CID 90011747

IUPACN-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide
SMILESCc1cccc(S(=O)(=O)N2CC(N)COc3ncc(NC(=O)C(F)(F)F)cc32)c1
InChIInChI=1S/C17H17F3N4O4S/c1-10-3-2-4-13(5-10)29(26,27)24-8-11(21)9-28-15-14(24)6-12(7-22-15)23-16(25)17(18,19)20/h2-7,11H,8-9,21H2,1H3,(H,23,25)
InChIKeyYTWHYQLMVQOKQN-UHFFFAOYSA-N
MW430.41 g/mol
LogP1.81
Rot. Bonds3

About N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide

N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide (PubChem CID 90011747) has the molecular formula C17H17F3N4O4S and a molecular weight of 430.41 g/mol. Its IUPAC name is N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide
PubChem CID90011747
Molecular FormulaC17H17F3N4O4S
Molecular Weight430.41 g/mol
Exact Mass430.09
IUPAC NameN-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide
SMILESCc1cccc(S(=O)(=O)N2CC(N)COc3ncc(NC(=O)C(F)(F)F)cc32)c1
InChIInChI=1S/C17H17F3N4O4S/c1-10-3-2-4-13(5-10)29(26,27)24-8-11(21)9-28-15-14(24)6-12(7-22-15)23-16(25)17(18,19)20/h2-7,11H,8-9,21H2,1H3,(H,23,25)
InChIKeyYTWHYQLMVQOKQN-UHFFFAOYSA-N
XLogP1.81
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide (CID 90011747) is N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide is Cc1cccc(S(=O)(=O)N2CC(N)COc3ncc(NC(=O)C(F)(F)F)cc32)c1.
What is the InChIKey of N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide?
The InChIKey is YTWHYQLMVQOKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4S/c1-10-3-2-4-13(5-10)29(26,27)24-8-11(21)9-28-15-14(24)6-12(7-22-15)23-16(25)17(18,19)20/h2-7,11H,8-9,21H2,1H3,(H,23,25).
What are the key properties of N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide?
N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide has a molecular weight of 430.41 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-8-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90011747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).