2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide

C16H16ClN5O3S — CID 55729345

IUPAC2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)NCCNc2ncccc2C#N)c1
InChIInChI=1S/C16H16ClN5O3S/c1-19-26(24,25)12-4-5-14(17)13(9-12)16(23)22-8-7-21-15-11(10-18)3-2-6-20-15/h2-6,9,19H,7-8H2,1H3,(H,20,21)(H,22,23)
InChIKeyJUWCDKBHXHMWSL-UHFFFAOYSA-N
MW393.86 g/mol
LogP1.36
Rot. Bonds7

About 2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide

2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide (PubChem CID 55729345) has the molecular formula C16H16ClN5O3S and a molecular weight of 393.86 g/mol. Its IUPAC name is 2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide
PubChem CID55729345
Molecular FormulaC16H16ClN5O3S
Molecular Weight393.86 g/mol
Exact Mass393.07
IUPAC Name2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1ccc(Cl)c(C(=O)NCCNc2ncccc2C#N)c1
InChIInChI=1S/C16H16ClN5O3S/c1-19-26(24,25)12-4-5-14(17)13(9-12)16(23)22-8-7-21-15-11(10-18)3-2-6-20-15/h2-6,9,19H,7-8H2,1H3,(H,20,21)(H,22,23)
InChIKeyJUWCDKBHXHMWSL-UHFFFAOYSA-N
XLogP1.36
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]benzamide
CID 46443949
N-(2-benzamidoethyl)-2-chloro-5-(methylsulfamoyl)benzamide
CID 38196368
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2,6-difluorobenzamide
CID 60556332
4-[[(4-acetylphenyl)sulfonylamino]methyl]-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]benzamide
CID 55729309
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(2-fluorophenyl)sulfamoyl]benzamide
CID 55729837
2-chloro-5-(methylsulfamoyl)-N-pentylbenzamide
CID 46665691
2-[(3-cyano-2-pyridinyl)amino]-N-methylethanesulfonamide
CID 102675423
2,3-dichloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]benzenesulfonamide
CID 51116086
3-bromo-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-methoxybenzamide
CID 47037254
5-(benzenesulfonylmethyl)-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]furan-2-carboxamide
CID 55727924
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 55729308
2-bromo-N-[3-[(3-cyano-2-pyridinyl)amino]propyl]-5-methoxybenzamide
CID 133295594

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide?
The IUPAC name of 2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide (CID 55729345) is 2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide?
The canonical SMILES for 2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide is CNS(=O)(=O)c1ccc(Cl)c(C(=O)NCCNc2ncccc2C#N)c1.
What is the InChIKey of 2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide?
The InChIKey is JUWCDKBHXHMWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O3S/c1-19-26(24,25)12-4-5-14(17)13(9-12)16(23)22-8-7-21-15-11(10-18)3-2-6-20-15/h2-6,9,19H,7-8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide?
2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide has a molecular weight of 393.86 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-5-(methylsulfamoyl)benzamide is sourced from PubChem (CID 55729345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).