N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline

C26H32FN5O2S — CID 167337340

IUPACN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline
SMILES[H]/N=C/c1cc(C2CCN(S(=O)(=O)c3cnn(CCC)c3)CC2C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H32FN5O2S/c1-4-10-31-17-23(15-29-31)35(33,34)32-11-9-24(19(3)16-32)25-13-20(14-28)26(12-18(25)2)30-22-7-5-21(27)6-8-22/h5-8,12-15,17,19,24,28,30H,4,9-11,16H2,1-3H3/b28-14+
InChIKeyIZGBYCLHWBBXSK-CCVNUDIWSA-N
MW497.64 g/mol
LogP5.30
Rot. Bonds8

About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline (PubChem CID 167337340) has the molecular formula C26H32FN5O2S and a molecular weight of 497.64 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline
PubChem CID167337340
Molecular FormulaC26H32FN5O2S
Molecular Weight497.64 g/mol
Exact Mass497.23
IUPAC NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline
SMILES[H]/N=C/c1cc(C2CCN(S(=O)(=O)c3cnn(CCC)c3)CC2C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H32FN5O2S/c1-4-10-31-17-23(15-29-31)35(33,34)32-11-9-24(19(3)16-32)25-13-20(14-28)26(12-18(25)2)30-22-7-5-21(27)6-8-22/h5-8,12-15,17,19,24,28,30H,4,9-11,16H2,1-3H3/b28-14+
InChIKeyIZGBYCLHWBBXSK-CCVNUDIWSA-N
XLogP5.30
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1-Ethyl-8-(4-Ethylphenyl)-5-Methyl-1,5-Dihydropyrazolo[4,3-C][2,1]benzothiazine 4,4-Dioxide
CID 71578921
N-(2,3-Dimethylphenyl)-4-(1H-pyrazol-1-YL)benzene-1-sulfonamide
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N-(2,4-dimethylphenyl)-4-(1H-pyrazol-1-yl)benzenesulfonamide
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8-(4-Ethylphenyl)-1,5-dimethylpyrazolo[4,5-c][2,1]benzothiazine 4,4-dioxide
CID 71567006
N-[(4-fluorophenyl)methyl]-1,5-dimethyl-4,4-dioxopyrazolo[4,5-c][2,1]benzothiazin-8-amine
CID 71567146
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N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-3-sulfonamide
CID 57467297
N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methylpyrazole-4-sulfonamide
CID 57471318
N-[[7-amino-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 57471324
N-[(7-amino-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
CID 57471330
N-[[8-benzyl-7-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methylpyrazole-3-sulfonamide
CID 57471340

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline?
The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline (CID 167337340) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline is [H]/N=C/c1cc(C2CCN(S(=O)(=O)c3cnn(CCC)c3)CC2C)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline?
The InChIKey is IZGBYCLHWBBXSK-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H32FN5O2S/c1-4-10-31-17-23(15-29-31)35(33,34)32-11-9-24(19(3)16-32)25-13-20(14-28)26(12-18(25)2)30-22-7-5-21(27)6-8-22/h5-8,12-15,17,19,24,28,30H,4,9-11,16H2,1-3H3/b28-14+.
What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline?
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline has a molecular weight of 497.64 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[3-methyl-1-(1-propylpyrazol-4-yl)sulfonylpiperidin-4-yl]aniline is sourced from PubChem (CID 167337340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).