2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide

C23H29N3O4S — CID 55969095

IUPAC2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
SMILESCc1ccc(C(C)C)cc1OCC(=O)Nc1ccc(S(=O)(=O)N=C2CCCN2C)cc1
InChIInChI=1S/C23H29N3O4S/c1-16(2)18-8-7-17(3)21(14-18)30-15-23(27)24-19-9-11-20(12-10-19)31(28,29)25-22-6-5-13-26(22)4/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,24,27)
InChIKeyVILZRMJNKWCFIE-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.95
Rot. Bonds7

About 2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide

2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide (PubChem CID 55969095) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
PubChem CID55969095
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
SMILESCc1ccc(C(C)C)cc1OCC(=O)Nc1ccc(S(=O)(=O)N=C2CCCN2C)cc1
InChIInChI=1S/C23H29N3O4S/c1-16(2)18-8-7-17(3)21(14-18)30-15-23(27)24-19-9-11-20(12-10-19)31(28,29)25-22-6-5-13-26(22)4/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,24,27)
InChIKeyVILZRMJNKWCFIE-UHFFFAOYSA-N
XLogP3.95
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.95
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

4-methoxy-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]butanamide
CID 55801729
N-[4-(cyanomethyl)phenyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 9260247
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 24535265
2-(2-chlorophenyl)-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide
CID 134058131
ethyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 7128264
N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-phenylbutanamide
CID 55801696
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
5-chloro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55882356
2-(2-methyl-5-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 78906214
methyl 5-[[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]carbamoyl]thiophene-2-carboxylate
CID 55968077
cis-(1S,2R)-2-methyl-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]cyclopropane-1-carboxamide
CID 52531851
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 55766458

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide?
The IUPAC name of 2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide (CID 55969095) is 2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide.
What is the SMILES notation for 2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide?
The canonical SMILES for 2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide is Cc1ccc(C(C)C)cc1OCC(=O)Nc1ccc(S(=O)(=O)N=C2CCCN2C)cc1.
What is the InChIKey of 2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide?
The InChIKey is VILZRMJNKWCFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-16(2)18-8-7-17(3)21(14-18)30-15-23(27)24-19-9-11-20(12-10-19)31(28,29)25-22-6-5-13-26(22)4/h7-12,14,16H,5-6,13,15H2,1-4H3,(H,24,27).
What are the key properties of 2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide?
2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide has a molecular weight of 443.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-propan-2-ylphenoxy)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]acetamide is sourced from PubChem (CID 55969095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).