2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline

C23H27N5O2S — CID 145005534

IUPAC2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline
SMILES[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H27N5O2S/c1-17-2-5-22(6-3-17)31(29,30)28-10-8-18(9-11-28)14-25-23-7-4-19(12-20(23)13-24)21-15-26-27-16-21/h2-7,12-13,15-16,18,24-25H,8-11,14H2,1H3,(H,26,27)/b24-13+
InChIKeyYYCZTBDGSUVTKB-ZMOGYAJESA-N
MW437.57 g/mol
LogP3.90
Rot. Bonds7

About 2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline

2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline (PubChem CID 145005534) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline.

Molecular Properties

Compound Name2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline
PubChem CID145005534
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline
SMILES[H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H27N5O2S/c1-17-2-5-22(6-3-17)31(29,30)28-10-8-18(9-11-28)14-25-23-7-4-19(12-20(23)13-24)21-15-26-27-16-21/h2-7,12-13,15-16,18,24-25H,8-11,14H2,1H3,(H,26,27)/b24-13+
InChIKeyYYCZTBDGSUVTKB-ZMOGYAJESA-N
XLogP3.90
TPSA101.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)benzenethiol;2-methanimidoyl-N-[(5-methylpyrrolidin-3-yl)methyl]-4-(1H-pyrazol-4-yl)aniline
CID 145005537
1-[[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)indole
CID 118678083
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-methanimidoyl-N-[[1-(4-methylphenyl)sulfanylpiperidin-4-yl]methyl]aniline
CID 145005544
1-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
CID 118682973
1-methyl-3-[4-(4-methylpiperazin-1-yl)sulfonylanilino]-7-(1H-pyrazol-4-yl)quinoxalin-2-one
CID 142494295
N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879144
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
4-(4-methoxyphenyl)sulfonyl-1-[4-(4-methylphenyl)phenyl]sulfonylpiperidine
CID 90592085
1-(4-methylphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 70037679
4-(chloromethyl)-1-(1H-pyrazol-4-ylsulfonyl)piperidine
CID 63400920
2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione
CID 119978462

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline?
The IUPAC name of 2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline (CID 145005534) is 2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline.
What is the SMILES notation for 2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline?
The canonical SMILES for 2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline is [H]/N=C/c1cc(-c2cn[nH]c2)ccc1NCC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline?
The InChIKey is YYCZTBDGSUVTKB-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-17-2-5-22(6-3-17)31(29,30)28-10-8-18(9-11-28)14-25-23-7-4-19(12-20(23)13-24)21-15-26-27-16-21/h2-7,12-13,15-16,18,24-25H,8-11,14H2,1H3,(H,26,27)/b24-13+.
What are the key properties of 2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline?
2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline has a molecular weight of 437.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]-4-(1H-pyrazol-4-yl)aniline is sourced from PubChem (CID 145005534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).