4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide

C21H19N5O2S — CID 146147986

IUPAC4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide
SMILESCc1cc(N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H19N5O2S/c1-13-11-20(24-14(2)15-7-9-16(10-8-15)29(23,27)28)26-19-6-4-3-5-18(19)25-21(26)17(13)12-22/h3-11,14,24H,1-2H3,(H2,23,27,28)/t14-/m0/s1
InChIKeyRZJMXIUBEHRNQR-AWEZNQCLSA-N
MW405.48 g/mol
LogP3.49
Rot. Bonds4

About 4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide

4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide (PubChem CID 146147986) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide
PubChem CID146147986
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide
SMILESCc1cc(N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C21H19N5O2S/c1-13-11-20(24-14(2)15-7-9-16(10-8-15)29(23,27)28)26-19-6-4-3-5-18(19)25-21(26)17(13)12-22/h3-11,14,24H,1-2H3,(H2,23,27,28)/t14-/m0/s1
InChIKeyRZJMXIUBEHRNQR-AWEZNQCLSA-N
XLogP3.49
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide with MolForge

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Related Compounds

3-methyl-1-(1-methylsulfanylpropan-2-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133311885
1-[[(2S)-1-hydroxybutan-2-yl]amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95607769
1-(2-hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 950637
N-(3-amino-3-oxopropyl)-2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-3-phenylpropanamide
CID 71908167
3-methyl-1-[(5-methyl-2-pyridinyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 166272952
1-(butylamino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3112193
1-(1-chloroethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 142668218
3-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 24592266
2-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl-dimethylazanium
CID 4086177
3-methyl-1-[3-[(R)-methylsulfinyl]propylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 95309621
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839
N-[3-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 60521222

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide (CID 146147986) is 4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide is Cc1cc(N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is RZJMXIUBEHRNQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-13-11-20(24-14(2)15-7-9-16(10-8-15)29(23,27)28)26-19-6-4-3-5-18(19)25-21(26)17(13)12-22/h3-11,14,24H,1-2H3,(H2,23,27,28)/t14-/m0/s1.
What are the key properties of 4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide?
4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 146147986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).