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

C21H29N3O4S2 — CID 43816588

IUPAC4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H29N3O4S2/c1-3-23(4-2)29(25,26)20-11-13-21(14-12-20)30(27,28)24-16-8-15-22(18-24)17-19-9-6-5-7-10-19/h5-7,9-14H,3-4,8,15-18H2,1-2H3
InChIKeySVQRZLLWTBAYCP-UHFFFAOYSA-N
MW451.61 g/mol
LogP2.57
Rot. Bonds8

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

4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide (PubChem CID 43816588) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide
PubChem CID43816588
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC Name4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)C2)cc1
InChIInChI=1S/C21H29N3O4S2/c1-3-23(4-2)29(25,26)20-11-13-21(14-12-20)30(27,28)24-16-8-15-22(18-24)17-19-9-6-5-7-10-19/h5-7,9-14H,3-4,8,15-18H2,1-2H3
InChIKeySVQRZLLWTBAYCP-UHFFFAOYSA-N
XLogP2.57
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.57
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-dimethylbenzenesulfonamide
CID 43816589
1-benzyl-5-methylidene-3,7-bis-(4-methylphenyl)sulfonyl-1,3,7-triazecane
CID 18323613
1-benzyl-4-(4-propylphenyl)sulfonyl-1,4-diazepane
CID 3870068
N,N-diethyl-4-[(3R)-3-phenylpiperidin-1-yl]sulfonylbenzenesulfonamide
CID 51686308
1-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]sulfonylazepane
CID 1167101
N-benzyl-N-ethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 1167021
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-diethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 631492
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
N-benzyl-4-(2,6-dimethylpiperidin-1-yl)sulfonyl-N-ethylbenzenesulfonamide
CID 3226867
3-(4-benzylpiperazine-1-carbonyl)-N,N-diethyl-4-fluorobenzenesulfonamide
CID 26535171

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide (CID 43816588) is 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide is CCN(CC)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-diethylbenzenesulfonamide?
The InChIKey is SVQRZLLWTBAYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-3-23(4-2)29(25,26)20-11-13-21(14-12-20)30(27,28)24-16-8-15-22(18-24)17-19-9-6-5-7-10-19/h5-7,9-14H,3-4,8,15-18H2,1-2H3.
What are the key properties of 4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide?
4-[(3-benzyl-1,3-diazinan-1-yl)sulfonyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 451.61 g/mol, XLogP of 2.57, 8 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-diethylbenzenesulfonamide is sourced from PubChem (CID 43816588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).