N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide

C24H31N7O4S — CID 136930115

IUPACN-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(/N=C(\N)c2c(N[C@H]3CCCC[C@@H]3C#N)cc[nH]c2=O)ccc1S(=O)(=O)N(C)C
InChIInChI=1S/C24H31N7O4S/c1-15(32)28-14-17-12-18(8-9-21(17)36(34,35)31(2)3)29-23(26)22-20(10-11-27-24(22)33)30-19-7-5-4-6-16(19)13-25/h8-12,16,19H,4-7,14H2,1-3H3,(H2,26,29)(H,28,32)(H2,27,30,33)/t16-,19+/m1/s1
InChIKeyCXQLCTKWBJPGLX-APWZRJJASA-N
MW513.62 g/mol
LogP1.79
Rot. Bonds8

About N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide

N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide (PubChem CID 136930115) has the molecular formula C24H31N7O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide
PubChem CID136930115
Molecular FormulaC24H31N7O4S
Molecular Weight513.62 g/mol
Exact Mass513.22
IUPAC NameN-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(/N=C(\N)c2c(N[C@H]3CCCC[C@@H]3C#N)cc[nH]c2=O)ccc1S(=O)(=O)N(C)C
InChIInChI=1S/C24H31N7O4S/c1-15(32)28-14-17-12-18(8-9-21(17)36(34,35)31(2)3)29-23(26)22-20(10-11-27-24(22)33)30-19-7-5-4-6-16(19)13-25/h8-12,16,19H,4-7,14H2,1-3H3,(H2,26,29)(H,28,32)(H2,27,30,33)/t16-,19+/m1/s1
InChIKeyCXQLCTKWBJPGLX-APWZRJJASA-N
XLogP1.79
TPSA173.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The IUPAC name of N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide (CID 136930115) is N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide is CC(=O)NCc1cc(/N=C(\N)c2c(N[C@H]3CCCC[C@@H]3C#N)cc[nH]c2=O)ccc1S(=O)(=O)N(C)C.
What is the InChIKey of N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The InChIKey is CXQLCTKWBJPGLX-APWZRJJASA-N. The full InChI is InChI=1S/C24H31N7O4S/c1-15(32)28-14-17-12-18(8-9-21(17)36(34,35)31(2)3)29-23(26)22-20(10-11-27-24(22)33)30-19-7-5-4-6-16(19)13-25/h8-12,16,19H,4-7,14H2,1-3H3,(H2,26,29)(H,28,32)(H2,27,30,33)/t16-,19+/m1/s1.
What are the key properties of N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide?
N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide has a molecular weight of 513.62 g/mol, XLogP of 1.79, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[amino-[4-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-2-(dimethylsulfamoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 136930115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).