2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide

C22H29N3O3S — CID 3130096

IUPAC2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide
SMILESCCCC(CCC)=NNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-3-11-20(12-4-2)23-24-22(26)18-25(17-19-13-7-5-8-14-19)29(27,28)21-15-9-6-10-16-21/h5-10,13-16H,3-4,11-12,17-18H2,1-2H3,(H,24,26)
InChIKeyBVHHGAFZIYJEKE-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.95
Rot. Bonds11

About 2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide

2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide (PubChem CID 3130096) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide
PubChem CID3130096
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide
SMILESCCCC(CCC)=NNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H29N3O3S/c1-3-11-20(12-4-2)23-24-22(26)18-25(17-19-13-7-5-8-14-19)29(27,28)21-15-9-6-10-16-21/h5-10,13-16H,3-4,11-12,17-18H2,1-2H3,(H,24,26)
InChIKeyBVHHGAFZIYJEKE-UHFFFAOYSA-N
XLogP3.95
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide?
The IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide (CID 3130096) is 2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide?
The canonical SMILES for 2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide is CCCC(CCC)=NNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide?
The InChIKey is BVHHGAFZIYJEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-3-11-20(12-4-2)23-24-22(26)18-25(17-19-13-7-5-8-14-19)29(27,28)21-15-9-6-10-16-21/h5-10,13-16H,3-4,11-12,17-18H2,1-2H3,(H,24,26).
What are the key properties of 2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide?
2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide has a molecular weight of 415.56 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(benzyl)amino]-N-(heptan-4-ylideneamino)acetamide is sourced from PubChem (CID 3130096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).