N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid

C21H29F3N4O4S — CID 155862750

IUPACN-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N2CCCn3cnc(CN(C)C(C)C)c3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2S.C2HF3O2/c1-15(2)21(4)12-18-19-13-23(11-5-10-22(19)14-20-18)26(24,25)17-8-6-16(3)7-9-17;3-2(4,5)1(6)7/h6-9,14-15H,5,10-13H2,1-4H3;(H,6,7)
InChIKeyIWFNHPXLUJJZEW-UHFFFAOYSA-N
MW490.55 g/mol
LogP3.26
Rot. Bonds5

About N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid

N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155862750) has the molecular formula C21H29F3N4O4S and a molecular weight of 490.55 g/mol. Its IUPAC name is N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155862750
Molecular FormulaC21H29F3N4O4S
Molecular Weight490.55 g/mol
Exact Mass490.19
IUPAC NameN-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)N2CCCn3cnc(CN(C)C(C)C)c3C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2S.C2HF3O2/c1-15(2)21(4)12-18-19-13-23(11-5-10-22(19)14-20-18)26(24,25)17-8-6-16(3)7-9-17;3-2(4,5)1(6)7/h6-9,14-15H,5,10-13H2,1-4H3;(H,6,7)
InChIKeyIWFNHPXLUJJZEW-UHFFFAOYSA-N
XLogP3.26
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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8-[(4-fluorophenyl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
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2-phenyl-1-[1-(pyrrolidin-1-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone;2,2,2-trifluoroacetic acid
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N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125640
2-(benzenesulfonyl)-N,7-dimethyl-8-pyridin-2-yl-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155862182
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CID 27125596
N-ethyl-4-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146061729
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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid (CID 155862750) is N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)N2CCCn3cnc(CN(C)C(C)C)c3C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is IWFNHPXLUJJZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S.C2HF3O2/c1-15(2)21(4)12-18-19-13-23(11-5-10-22(19)14-20-18)26(24,25)17-8-6-16(3)7-9-17;3-2(4,5)1(6)7/h6-9,14-15H,5,10-13H2,1-4H3;(H,6,7).
What are the key properties of N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 490.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[8-(4-methylphenyl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155862750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).