3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline

C19H21N3O6S2 — CID 45254012

IUPAC3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline
SMILESNc1cccc(S(=O)(=O)N2CC=CN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C19H21N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1-6,8,13-14H,7,9-12,20H2
InChIKeyZPQHHEDAHFUWMJ-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.25
Rot. Bonds4

About 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline

3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline (PubChem CID 45254012) has the molecular formula C19H21N3O6S2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline.

Molecular Properties

Compound Name3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline
PubChem CID45254012
Molecular FormulaC19H21N3O6S2
Molecular Weight451.53 g/mol
Exact Mass451.09
IUPAC Name3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline
SMILESNc1cccc(S(=O)(=O)N2CC=CN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C19H21N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1-6,8,13-14H,7,9-12,20H2
InChIKeyZPQHHEDAHFUWMJ-UHFFFAOYSA-N
XLogP1.25
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 25243777
1-(2,6-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 113081310
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
3-(azetidin-1-ylsulfonyl)aniline
CID 130546539
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)azetidin-3-amine
CID 63767552
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1-oxide
CID 110721601
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721464
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366
3-(azepan-1-ylsulfonyl)aniline
CID 5004919
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline?
The IUPAC name of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline (CID 45254012) is 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline.
What is the SMILES notation for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline?
The canonical SMILES for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline is Nc1cccc(S(=O)(=O)N2CC=CN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline?
The InChIKey is ZPQHHEDAHFUWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6S2/c20-15-3-1-4-16(13-15)29(23,24)21-7-2-8-22(10-9-21)30(25,26)17-5-6-18-19(14-17)28-12-11-27-18/h1-6,8,13-14H,7,9-12,20H2.
What are the key properties of 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline?
3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline has a molecular weight of 451.53 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,5-dihydro-2H-1,4-diazepin-4-yl]sulfonyl]aniline is sourced from PubChem (CID 45254012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).