N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine

C14H19NO4S — CID 63911451

IUPACN-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCC1(C)Oc2ccc(NC3CCCS(=O)(=O)C3)cc2O1
InChIInChI=1S/C14H19NO4S/c1-14(2)18-12-6-5-10(8-13(12)19-14)15-11-4-3-7-20(16,17)9-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3
InChIKeySOBJHXKDSGRVHP-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.18
Rot. Bonds2

About N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine

N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine (PubChem CID 63911451) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine
PubChem CID63911451
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC NameN-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCC1(C)Oc2ccc(NC3CCCS(=O)(=O)C3)cc2O1
InChIInChI=1S/C14H19NO4S/c1-14(2)18-12-6-5-10(8-13(12)19-14)15-11-4-3-7-20(16,17)9-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3
InChIKeySOBJHXKDSGRVHP-UHFFFAOYSA-N
XLogP2.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 106658230
N-(1,1-dioxothiolan-3-yl)-1,3-benzodioxol-5-amine
CID 43179271
N-[(3R)-1,1-dioxothiolan-3-yl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 7116120
N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 80693397
1-N-(1,1-dioxothian-3-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376309
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
CID 63924016
4-[(1,1-dioxothian-3-yl)amino]-2-fluorophenol
CID 64794825
N-(1,1-dioxothian-3-yl)quinoxalin-6-amine
CID 63923027
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
CID 81282203
2-amino-5-[(1,1-dioxothian-3-yl)amino]benzamide
CID 63924747
1-[2-amino-4-[(1,1-dioxothian-3-yl)amino]phenyl]ethanone
CID 104528875

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine (CID 63911451) is N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine is CC1(C)Oc2ccc(NC3CCCS(=O)(=O)C3)cc2O1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine?
The InChIKey is SOBJHXKDSGRVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-14(2)18-12-6-5-10(8-13(12)19-14)15-11-4-3-7-20(16,17)9-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3.
What are the key properties of N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine?
N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine has a molecular weight of 297.38 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 63911451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).