N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline

C29H29FN6O2S — CID 170045014

IUPACN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline
SMILES[H]/N=C/c1cc([C@@]23CN(S(=O)(=O)c4cnn(C)n4)C[C@@H]2[C@@H]3c2ccc(C)cc2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C29H29FN6O2S/c1-18-4-6-20(7-5-18)28-25-16-36(39(37,38)27-15-32-35(3)34-27)17-29(25,28)24-13-21(14-31)26(12-19(24)2)33-23-10-8-22(30)9-11-23/h4-15,25,28,31,33H,16-17H2,1-3H3/b31-14+/t25-,28+,29+/m1/s1
InChIKeyGURWBPBRVHDWNF-ITJXWSQISA-N
MW544.66 g/mol
LogP4.67
Rot. Bonds7

About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline (PubChem CID 170045014) has the molecular formula C29H29FN6O2S and a molecular weight of 544.66 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline
PubChem CID170045014
Molecular FormulaC29H29FN6O2S
Molecular Weight544.66 g/mol
Exact Mass544.21
IUPAC NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline
SMILES[H]/N=C/c1cc([C@@]23CN(S(=O)(=O)c4cnn(C)n4)C[C@@H]2[C@@H]3c2ccc(C)cc2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C29H29FN6O2S/c1-18-4-6-20(7-5-18)28-25-16-36(39(37,38)27-15-32-35(3)34-27)17-29(25,28)24-13-21(14-31)26(12-19(24)2)33-23-10-8-22(30)9-11-23/h4-15,25,28,31,33H,16-17H2,1-3H3/b31-14+/t25-,28+,29+/m1/s1
InChIKeyGURWBPBRVHDWNF-ITJXWSQISA-N
XLogP4.67
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline (CID 170045014) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline is [H]/N=C/c1cc([C@@]23CN(S(=O)(=O)c4cnn(C)n4)C[C@@H]2[C@@H]3c2ccc(C)cc2)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
The InChIKey is GURWBPBRVHDWNF-ITJXWSQISA-N. The full InChI is InChI=1S/C29H29FN6O2S/c1-18-4-6-20(7-5-18)28-25-16-36(39(37,38)27-15-32-35(3)34-27)17-29(25,28)24-13-21(14-31)26(12-19(24)2)33-23-10-8-22(30)9-11-23/h4-15,25,28,31,33H,16-17H2,1-3H3/b31-14+/t25-,28+,29+/m1/s1.
What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline?
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline has a molecular weight of 544.66 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(1S,5R,6R)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]aniline is sourced from PubChem (CID 170045014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).