N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide

C24H29N3O4S — CID 55992179

IUPACN-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3C)c2)cc1
InChIInChI=1S/C24H29N3O4S/c1-18-10-12-19(13-11-18)22(28)14-15-24(29)25-20-7-6-8-21(17-20)32(30,31)26-23-9-4-3-5-16-27(23)2/h6-8,10-13,17H,3-5,9,14-16H2,1-2H3,(H,25,29)/b26-23+
InChIKeyYVJYHWUMSKIDMQ-WNAAXNPUSA-N
MW455.58 g/mol
LogP4.19
Rot. Bonds7

About N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide

N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide (PubChem CID 55992179) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
PubChem CID55992179
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide
SMILESCc1ccc(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3C)c2)cc1
InChIInChI=1S/C24H29N3O4S/c1-18-10-12-19(13-11-18)22(28)14-15-24(29)25-20-7-6-8-21(17-20)32(30,31)26-23-9-4-3-5-16-27(23)2/h6-8,10-13,17H,3-5,9,14-16H2,1-2H3,(H,25,29)/b26-23+
InChIKeyYVJYHWUMSKIDMQ-WNAAXNPUSA-N
XLogP4.19
TPSA95.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.19
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]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 60549512
3-(5-chlorothiophen-2-yl)-N-[3-[(1-methylazepan-2-ylidene)amino]sulfonylphenyl]propanamide
CID 76867393
3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 60530520
3-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 55881257
4-(4-methylphenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide
CID 27334790
3-(3-fluorophenyl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]propanamide
CID 78888521
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
CID 51957722
2-(3,5-dimethylpyrazol-1-yl)-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 60530681
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55813443
N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-3-(2-phenylphenoxy)propanamide
CID 55880873

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide?
The IUPAC name of N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide (CID 55992179) is N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide.
What is the SMILES notation for N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide?
The canonical SMILES for N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide is Cc1ccc(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3C)c2)cc1.
What is the InChIKey of N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide?
The InChIKey is YVJYHWUMSKIDMQ-WNAAXNPUSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-18-10-12-19(13-11-18)22(28)14-15-24(29)25-20-7-6-8-21(17-20)32(30,31)26-23-9-4-3-5-16-27(23)2/h6-8,10-13,17H,3-5,9,14-16H2,1-2H3,(H,25,29)/b26-23+.
What are the key properties of N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide?
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide has a molecular weight of 455.58 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]-4-(4-methylphenyl)-4-oxobutanamide is sourced from PubChem (CID 55992179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).