5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide

C12H18N2O5S — CID 61024620

IUPAC5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(N)cc1S(=O)(=O)NCC1COCCO1
InChIInChI=1S/C12H18N2O5S/c1-17-11-3-2-9(13)6-12(11)20(15,16)14-7-10-8-18-4-5-19-10/h2-3,6,10,14H,4-5,7-8,13H2,1H3
InChIKeyHXDWTIQPEKJXLA-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.03
Rot. Bonds5

About 5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide

5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide (PubChem CID 61024620) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide
PubChem CID61024620
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide
SMILESCOc1ccc(N)cc1S(=O)(=O)NCC1COCCO1
InChIInChI=1S/C12H18N2O5S/c1-17-11-3-2-9(13)6-12(11)20(15,16)14-7-10-8-18-4-5-19-10/h2-3,6,10,14H,4-5,7-8,13H2,1H3
InChIKeyHXDWTIQPEKJXLA-UHFFFAOYSA-N
XLogP-0.03
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
5-amino-N-(1,4-dioxan-2-ylmethyl)-2,3-dimethylbenzenesulfonamide
CID 61024883
3-amino-N-(1,4-dioxan-2-ylmethyl)benzenesulfonamide
CID 54907983
3-amino-N-(1,4-dioxan-2-ylmethyl)-2,4-difluorobenzenesulfonamide
CID 107343258
5-tert-butyl-2-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 850067
5-amino-N-(2,2-dimethylbutyl)-2-methoxybenzenesulfonamide
CID 103460090
5-amino-N-[2-(methanesulfonamido)ethyl]-2-methoxybenzenesulfonamide
CID 43545898
5-amino-2-methoxy-N-prop-2-ynylbenzenesulfonamide
CID 61113453
3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide
CID 54908346
5-amino-2-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 29033942
5-amino-2-methoxy-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 62635958

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide?
The IUPAC name of 5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide (CID 61024620) is 5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide is COc1ccc(N)cc1S(=O)(=O)NCC1COCCO1.
What is the InChIKey of 5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide?
The InChIKey is HXDWTIQPEKJXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-17-11-3-2-9(13)6-12(11)20(15,16)14-7-10-8-18-4-5-19-10/h2-3,6,10,14H,4-5,7-8,13H2,1H3.
What are the key properties of 5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide?
5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide has a molecular weight of 302.35 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,4-dioxan-2-ylmethyl)-2-methoxybenzenesulfonamide is sourced from PubChem (CID 61024620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).