3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide

C21H25N3O3S — CID 3351049

IUPAC3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
SMILESCc1cc(C)c(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)c1
InChIInChI=1S/C21H25N3O3S/c1-15-11-16(2)20(17(3)12-15)14-22-23-21(25)18-7-6-8-19(13-18)28(26,27)24-9-4-5-10-24/h6-8,11-14H,4-5,9-10H2,1-3H3,(H,23,25)
InChIKeyAOZRUNNEHBHEIB-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.16
Rot. Bonds5

About 3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide

3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide (PubChem CID 3351049) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
PubChem CID3351049
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
SMILESCc1cc(C)c(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)c1
InChIInChI=1S/C21H25N3O3S/c1-15-11-16(2)20(17(3)12-15)14-22-23-21(25)18-7-6-8-19(13-18)28(26,27)24-9-4-5-10-24/h6-8,11-14H,4-5,9-10H2,1-3H3,(H,23,25)
InChIKeyAOZRUNNEHBHEIB-UHFFFAOYSA-N
XLogP3.16
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907606
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135622247
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135675587
N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
N-[(E)-(5-methylfuran-2-yl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6909722
N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907579
N-[(2-bromophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589638
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990
N-[(2,4-difluorophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589534
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589241
N-[(2,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589258
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42995076

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide?
The IUPAC name of 3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide (CID 3351049) is 3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide is Cc1cc(C)c(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C)c1.
What is the InChIKey of 3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide?
The InChIKey is AOZRUNNEHBHEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15-11-16(2)20(17(3)12-15)14-22-23-21(25)18-7-6-8-19(13-18)28(26,27)24-9-4-5-10-24/h6-8,11-14H,4-5,9-10H2,1-3H3,(H,23,25).
What are the key properties of 3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide?
3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide has a molecular weight of 399.52 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 3351049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).