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

C19H21ClN4O3S — CID 55810712

IUPAC4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
SMILESCN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cc(Cl)ccn2)c1
InChIInChI=1S/C19H21ClN4O3S/c1-24-11-4-2-3-8-18(24)23-28(26,27)16-7-5-6-15(13-16)22-19(25)17-12-14(20)9-10-21-17/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,22,25)/b23-18+
InChIKeyGRLKRCZMNIGIIQ-PTGBLXJZSA-N
MW420.92 g/mol
LogP3.58
Rot. Bonds4

About 4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide

4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide (PubChem CID 55810712) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is 4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
PubChem CID55810712
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
SMILESCN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cc(Cl)ccn2)c1
InChIInChI=1S/C19H21ClN4O3S/c1-24-11-4-2-3-8-18(24)23-28(26,27)16-7-5-6-15(13-16)22-19(25)17-12-14(20)9-10-21-17/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,22,25)/b23-18+
InChIKeyGRLKRCZMNIGIIQ-PTGBLXJZSA-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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]quinoline-4-carboxamide
CID 76867418
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-5-(2-methylpropyl)-1H-pyrazole-3-carboxamide
CID 78905603
2-(difluoromethylsulfanyl)-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 55992434
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
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
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
2,5-dimethyl-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-1-pyridin-3-ylpyrrole-3-carboxamide
CID 55992188

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide?
The IUPAC name of 4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide (CID 55810712) is 4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide is CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2cc(Cl)ccn2)c1.
What is the InChIKey of 4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide?
The InChIKey is GRLKRCZMNIGIIQ-PTGBLXJZSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-24-11-4-2-3-8-18(24)23-28(26,27)16-7-5-6-15(13-16)22-19(25)17-12-14(20)9-10-21-17/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,22,25)/b23-18+.
What are the key properties of 4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide?
4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-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 4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide is sourced from PubChem (CID 55810712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).