2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide

C19H21ClN4O3S — CID 60549421

IUPAC2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
SMILESCN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cccnc2Cl)c1
InChIInChI=1S/C19H21ClN4O3S/c1-24-12-4-2-3-10-17(24)23-28(26,27)15-8-5-7-14(13-15)22-19(25)16-9-6-11-21-18(16)20/h5-9,11,13H,2-4,10,12H2,1H3,(H,22,25)/b23-17+
InChIKeyCHLWRNQHSVVHAA-HAVVHWLPSA-N
MW420.92 g/mol
LogP3.58
Rot. Bonds4

About 2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide

2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide (PubChem CID 60549421) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is 2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
PubChem CID60549421
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
SMILESCN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cccnc2Cl)c1
InChIInChI=1S/C19H21ClN4O3S/c1-24-12-4-2-3-10-17(24)23-28(26,27)15-8-5-7-14(13-15)22-19(25)16-9-6-11-21-18(16)20/h5-9,11,13H,2-4,10,12H2,1H3,(H,22,25)/b23-17+
InChIKeyCHLWRNQHSVVHAA-HAVVHWLPSA-N
XLogP3.58
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
CID 55810712
2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 55992434
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 76867418
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide
CID 55992188
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
2-(N-methylanilino)-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60530575
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 78905603
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
4-chloro-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 55880742
4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
CID 60530494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide (CID 60549421) is 2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide is CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cccnc2Cl)c1.
What is the InChIKey of 2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide?
The InChIKey is CHLWRNQHSVVHAA-HAVVHWLPSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-24-12-4-2-3-10-17(24)23-28(26,27)15-8-5-7-14(13-15)22-19(25)16-9-6-11-21-18(16)20/h5-9,11,13H,2-4,10,12H2,1H3,(H,22,25)/b23-17+.
What are the key properties of 2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide?
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide has a molecular weight of 420.92 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 60549421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).