4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide

C19H25N3O4S2 — CID 43816589

IUPAC4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C19H25N3O4S2/c1-20(2)27(23,24)18-9-11-19(12-10-18)28(25,26)22-14-6-13-21(16-22)15-17-7-4-3-5-8-17/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyIGWHMJIBNAAYJI-UHFFFAOYSA-N
MW423.56 g/mol
LogP1.79
Rot. Bonds6

About 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide

4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 43816589) has the molecular formula C19H25N3O4S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID43816589
Molecular FormulaC19H25N3O4S2
Molecular Weight423.56 g/mol
Exact Mass423.13
IUPAC Name4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C19H25N3O4S2/c1-20(2)27(23,24)18-9-11-19(12-10-18)28(25,26)22-14-6-13-21(16-22)15-17-7-4-3-5-8-17/h3-5,7-12H,6,13-16H2,1-2H3
InChIKeyIGWHMJIBNAAYJI-UHFFFAOYSA-N
XLogP1.79
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide
CID 43816588
1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
CID 18323613
N,N-dimethyl-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 859979
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
CID 3870068
1-(benzenesulfonyl)-9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;hydrochloride
CID 127031827
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
CID 120613639
N,N-dimethyl-4-[(3S)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686303
4-(4-ethylpiperazin-1-yl)sulfonyl-N,N-dimethylbenzenesulfonamide
CID 1168552
4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110799693
2-(4-benzyl-1,4-diazepan-1-yl)-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]acetamide
CID 16618242
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide (CID 43816589) is 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1.
What is the InChIKey of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is IGWHMJIBNAAYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S2/c1-20(2)27(23,24)18-9-11-19(12-10-18)28(25,26)22-14-6-13-21(16-22)15-17-7-4-3-5-8-17/h3-5,7-12H,6,13-16H2,1-2H3.
What are the key properties of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide?
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 423.56 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 43816589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).