3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide

C11H16N2O4S — CID 54907983

IUPAC3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCC2COCCO2)c1
InChIInChI=1S/C11H16N2O4S/c12-9-2-1-3-11(6-9)18(14,15)13-7-10-8-16-4-5-17-10/h1-3,6,10,13H,4-5,7-8,12H2
InChIKeyBISXXNAMQOWQEW-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.04
Rot. Bonds4

About 3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide

3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide (PubChem CID 54907983) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
PubChem CID54907983
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
SMILESNc1cccc(S(=O)(=O)NCC2COCCO2)c1
InChIInChI=1S/C11H16N2O4S/c12-9-2-1-3-11(6-9)18(14,15)13-7-10-8-16-4-5-17-10/h1-3,6,10,13H,4-5,7-8,12H2
InChIKeyBISXXNAMQOWQEW-UHFFFAOYSA-N
XLogP-0.04
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-3-(ethylaminomethyl)benzenesulfonamide
CID 106016635
4-amino-2-chloro-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908030
4-amino-2-bromo-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54908255
4-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluorobenzenesulfonamide
CID 103697427
5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide
CID 61024620
5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide
CID 61024883
3-amino-N-(1,4-dioxan-2-ylmethyl)-5-fluoro-4-methylbenzenesulfonamide
CID 116791579
1-[4-(aminomethyl)phenyl]-N-(1,4-dioxan-2-ylmethyl)methanesulfonamide
CID 61023167
4-cyclohexyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]benzenesulfonamide
CID 94606731
N-(1,4-dioxan-2-ylmethyl)-5-(hydroxymethyl)thiophene-3-sulfonamide
CID 114134433
2-(3-aminophenyl)-N-(1,4-dioxan-2-ylmethyl)acetamide
CID 55083536
N-(1,4-dioxan-2-ylmethyl)-4-(propylamino)benzenesulfonamide
CID 62146549

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide (CID 54907983) is 3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide is Nc1cccc(S(=O)(=O)NCC2COCCO2)c1.
What is the InChIKey of 3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is BISXXNAMQOWQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c12-9-2-1-3-11(6-9)18(14,15)13-7-10-8-16-4-5-17-10/h1-3,6,10,13H,4-5,7-8,12H2.
What are the key properties of 3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide?
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 272.33 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 54907983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).