4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide

C21H26N4O3S — CID 2865943

IUPAC4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
SMILESCN1CCC(=NNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H26N4O3S/c1-24-14-12-19(13-15-24)22-23-21(26)18-8-10-20(11-9-18)25(29(2,27)28)16-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3,(H,23,26)
InChIKeyBGWLKJPVEHLSBD-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.46
Rot. Bonds6

About 4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide

4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide (PubChem CID 2865943) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
PubChem CID2865943
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
SMILESCN1CCC(=NNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H26N4O3S/c1-24-14-12-19(13-15-24)22-23-21(26)18-8-10-20(11-9-18)25(29(2,27)28)16-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3,(H,23,26)
InChIKeyBGWLKJPVEHLSBD-UHFFFAOYSA-N
XLogP2.46
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide
CID 1107783
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
CID 126134361
N-(cyclododecylideneamino)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126034660
N-(cyclododecylideneamino)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126119637
N-benzyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]methanesulfonamide
CID 23770767
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 27868265
4-[benzyl(methylsulfonyl)amino]-N-(3-methylbutan-2-yl)benzamide
CID 133243740
4-[benzyl(methylsulfonyl)amino]-N-(2-phenylpropyl)benzamide
CID 133185354
4-tert-butyl-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
CID 870970
4-[benzyl(methylsulfonyl)amino]-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 21212164
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide
CID 4570874
4-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 1106273

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide (CID 2865943) is 4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide is CN1CCC(=NNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide?
The InChIKey is BGWLKJPVEHLSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-24-14-12-19(13-15-24)22-23-21(26)18-8-10-20(11-9-18)25(29(2,27)28)16-17-6-4-3-5-7-17/h3-11H,12-16H2,1-2H3,(H,23,26).
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide?
4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide has a molecular weight of 414.53 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide is sourced from PubChem (CID 2865943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).