4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide

C22H27N3O3S — CID 1107783

IUPAC4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NN=C2CCCCCC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-29(27,28)25(17-18-9-5-4-6-10-18)21-15-13-19(14-16-21)22(26)24-23-20-11-7-2-3-8-12-20/h4-6,9-10,13-16H,2-3,7-8,11-12,17H2,1H3,(H,24,26)
InChIKeyIJALZYBQAHVJSS-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.09
Rot. Bonds6

About 4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide

4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide (PubChem CID 1107783) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide
PubChem CID1107783
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NN=C2CCCCCC2)cc1
InChIInChI=1S/C22H27N3O3S/c1-29(27,28)25(17-18-9-5-4-6-10-18)21-15-13-19(14-16-21)22(26)24-23-20-11-7-2-3-8-12-20/h4-6,9-10,13-16H,2-3,7-8,11-12,17H2,1H3,(H,24,26)
InChIKeyIJALZYBQAHVJSS-UHFFFAOYSA-N
XLogP4.09
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.09
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-(cyclododecylideneamino)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126034660
4-[benzyl(methylsulfonyl)amino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
CID 2865943
N-(cyclododecylideneamino)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126119637
N-(cyclododecylideneamino)-4-[methyl(methylsulfonyl)amino]benzamide
CID 126122432
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(1-methylpiperidin-4-ylidene)amino]benzamide
CID 126134361
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-1-(4-bromophenyl)ethylideneamino]benzamide
CID 27868265
N-(cyclododecylideneamino)benzamide
CID 4147051
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-tert-butylcyclohexylidene)amino]benzamide
CID 4570874
N-benzyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]methanesulfonamide
CID 23770767
N-(cyclohexylideneamino)-4-(diethylamino)benzamide
CID 7929020
N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193
4-[benzyl(methylsulfonyl)amino]-N-(3-methylbutan-2-yl)benzamide
CID 133243740

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide (CID 1107783) is 4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide is CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NN=C2CCCCCC2)cc1.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide?
The InChIKey is IJALZYBQAHVJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-29(27,28)25(17-18-9-5-4-6-10-18)21-15-13-19(14-16-21)22(26)24-23-20-11-7-2-3-8-12-20/h4-6,9-10,13-16H,2-3,7-8,11-12,17H2,1H3,(H,24,26).
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide?
4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide has a molecular weight of 413.54 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methylsulfonyl)amino]-N-(cycloheptylideneamino)benzamide is sourced from PubChem (CID 1107783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).