3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide

C20H24ClN3O3S2 — CID 76867393

IUPAC3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide
SMILESCN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)CCc2ccc(Cl)s2)c1
InChIInChI=1S/C20H24ClN3O3S2/c1-24-13-4-2-3-8-19(24)23-29(26,27)17-7-5-6-15(14-17)22-20(25)12-10-16-9-11-18(21)28-16/h5-7,9,11,14H,2-4,8,10,12-13H2,1H3,(H,22,25)
InChIKeyRQWJVXXDEUKXNY-UHFFFAOYSA-N
MW454.02 g/mol
LogP4.57
Rot. Bonds6

About 3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide

3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide (PubChem CID 76867393) has the molecular formula C20H24ClN3O3S2 and a molecular weight of 454.02 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide
PubChem CID76867393
Molecular FormulaC20H24ClN3O3S2
Molecular Weight454.02 g/mol
Exact Mass453.09
IUPAC Name3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide
SMILESCN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)CCc2ccc(Cl)s2)c1
InChIInChI=1S/C20H24ClN3O3S2/c1-24-13-4-2-3-8-19(24)23-29(26,27)17-7-5-6-15(14-17)22-20(25)12-10-16-9-11-18(21)28-16/h5-7,9,11,14H,2-4,8,10,12-13H2,1H3,(H,22,25)
InChIKeyRQWJVXXDEUKXNY-UHFFFAOYSA-N
XLogP4.57
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.02
LogP ≤ 54.57
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

N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55992179
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 60549512
3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 78888521
3-[5-(2-methylcyclopropyl)furan-2-yl]-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 60530654
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 60530520
4-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-2-carboxamide
CID 55810712
2-chloro-N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]pyridine-3-carboxamide
CID 60549421
N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 55882022
3-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 55881257
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]thiadiazole-5-carboxamide
CID 55920328
N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 75895039

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide (CID 76867393) is 3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide is CN1CCCCCC1=NS(=O)(=O)c1cccc(NC(=O)CCc2ccc(Cl)s2)c1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide?
The InChIKey is RQWJVXXDEUKXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S2/c1-24-13-4-2-3-8-19(24)23-29(26,27)17-7-5-6-15(14-17)22-20(25)12-10-16-9-11-18(21)28-16/h5-7,9,11,14H,2-4,8,10,12-13H2,1H3,(H,22,25).
What are the key properties of 3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide?
3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide has a molecular weight of 454.02 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide is sourced from PubChem (CID 76867393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).