3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide

C13H21N3O4S2 — CID 119963222

IUPAC3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C13H21N3O4S2/c1-15(2)21(17,18)12-5-3-6-13(11-12)22(19,20)16-9-4-7-14-8-10-16/h3,5-6,11,14H,4,7-10H2,1-2H3
InChIKeyDOTAYZGKAJSVHT-UHFFFAOYSA-N
MW347.46 g/mol
LogP-0.08
Rot. Bonds4

About 3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide

3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide (PubChem CID 119963222) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide
PubChem CID119963222
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC Name3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C13H21N3O4S2/c1-15(2)21(17,18)12-5-3-6-13(11-12)22(19,20)16-9-4-7-14-8-10-16/h3,5-6,11,14H,4,7-10H2,1-2H3
InChIKeyDOTAYZGKAJSVHT-UHFFFAOYSA-N
XLogP-0.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-3-piperazin-1-ylsulfonylbenzenesulfonamide
CID 119961539
1-(3-phenylphenyl)sulfonyl-1,4-diazepane
CID 120999353
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane
CID 71650578
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119963642
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride
CID 120999364
3-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 119974672
3-piperazin-1-ylsulfonylbenzoic acid
CID 18801880
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
N,N-dimethyl-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 859979

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide (CID 119963222) is 3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(S(=O)(=O)N2CCCNCC2)c1.
What is the InChIKey of 3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is DOTAYZGKAJSVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-15(2)21(17,18)12-5-3-6-13(11-12)22(19,20)16-9-4-7-14-8-10-16/h3,5-6,11,14H,4,7-10H2,1-2H3.
What are the key properties of 3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide?
3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 347.46 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 119963222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).