N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

C19H22FN5O3S — CID 55729308

IUPACN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCN(CCCC(=O)NCCNc1ncccc1C#N)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H22FN5O3S/c1-25(29(27,28)17-8-6-16(20)7-9-17)13-3-5-18(26)22-11-12-24-19-15(14-21)4-2-10-23-19/h2,4,6-10H,3,5,11-13H2,1H3,(H,22,26)(H,23,24)
InChIKeyOKTCOLRVAUKZRH-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.72
Rot. Bonds10

About N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (PubChem CID 55729308) has the molecular formula C19H22FN5O3S and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
PubChem CID55729308
Molecular FormulaC19H22FN5O3S
Molecular Weight419.48 g/mol
Exact Mass419.14
IUPAC NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCN(CCCC(=O)NCCNc1ncccc1C#N)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H22FN5O3S/c1-25(29(27,28)17-8-6-16(20)7-9-17)13-3-5-18(26)22-11-12-24-19-15(14-21)4-2-10-23-19/h2,4,6-10H,3,5,11-13H2,1H3,(H,22,26)(H,23,24)
InChIKeyOKTCOLRVAUKZRH-UHFFFAOYSA-N
XLogP1.72
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride
CID 119405561
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[3-(methylamino)propyl]butanamide
CID 119430306
5-(4-bromophenyl)-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]pentanamide
CID 55840184
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]propanamide
CID 55840043
N-[2-(2,6-dichlorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 60566227
2-[2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]ethylsulfanyl]acetic acid
CID 119241419
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-difluorobenzamide
CID 60556332
2-[(3-cyano-2-pyridinyl)amino]-N-methylethanesulfonamide
CID 102675423
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(2-fluorophenyl)sulfamoyl]benzamide
CID 55729837
2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide
CID 55729345
N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-N-ethylmethanesulfonamide
CID 51892007
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-(methanesulfonamido)phenyl]methyl]butanamide
CID 51115692

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (CID 55729308) is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.
What is the SMILES notation for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The canonical SMILES for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is CN(CCCC(=O)NCCNc1ncccc1C#N)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The InChIKey is OKTCOLRVAUKZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3S/c1-25(29(27,28)17-8-6-16(20)7-9-17)13-3-5-18(26)22-11-12-24-19-15(14-21)4-2-10-23-19/h2,4,6-10H,3,5,11-13H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide has a molecular weight of 419.48 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is sourced from PubChem (CID 55729308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).