4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide

C22H28N4O3S — CID 126134361

IUPAC4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
SMILESCc1ccccc1CN(c1ccc(C(=O)NN=C2CCN(C)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H28N4O3S/c1-17-6-4-5-7-19(17)16-26(30(3,28)29)21-10-8-18(9-11-21)22(27)24-23-20-12-14-25(2)15-13-20/h4-11H,12-16H2,1-3H3,(H,24,27)
InChIKeyDKTDOSSSCJPEGX-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.77
Rot. Bonds6

About 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide

4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide (PubChem CID 126134361) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
PubChem CID126134361
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
SMILESCc1ccccc1CN(c1ccc(C(=O)NN=C2CCN(C)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C22H28N4O3S/c1-17-6-4-5-7-19(17)16-26(30(3,28)29)21-10-8-18(9-11-21)22(27)24-23-20-12-14-25(2)15-13-20/h4-11H,12-16H2,1-3H3,(H,24,27)
InChIKeyDKTDOSSSCJPEGX-UHFFFAOYSA-N
XLogP2.77
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.77
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

N-(cyclododecylideneamino)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126119637
4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
CID 2865943
4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide
CID 1107783
N-(cyclododecylideneamino)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126034660
N-[4-(azepane-1-carbonyl)phenyl]-N-[(2-methylphenyl)methyl]methanesulfonamide
CID 17201100
N-cyclopropyl-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 989117
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 126139418
N-(2,5-dimethylphenyl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126117559
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126119860
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126117840
2-(4-iodo-N-methylsulfonylanilino)-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
CID 5177317
N-(4-methoxyphenyl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1315945

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide?
The IUPAC name of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide (CID 126134361) is 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide.
What is the SMILES notation for 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide?
The canonical SMILES for 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide is Cc1ccccc1CN(c1ccc(C(=O)NN=C2CCN(C)CC2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide?
The InChIKey is DKTDOSSSCJPEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-17-6-4-5-7-19(17)16-26(30(3,28)29)21-10-8-18(9-11-21)22(27)24-23-20-12-14-25(2)15-13-20/h4-11H,12-16H2,1-3H3,(H,24,27).
What are the key properties of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide?
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide has a molecular weight of 428.56 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide is sourced from PubChem (CID 126134361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).