3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide

C14H22N2O4S — CID 106296708

IUPAC3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2(CO)CCOCC2)cc(N)c1C
InChIInChI=1S/C14H22N2O4S/c1-10-7-12(8-13(15)11(10)2)21(18,19)16-14(9-17)3-5-20-6-4-14/h7-8,16-17H,3-6,9,15H2,1-2H3
InChIKeyXNOYUOOFZBZXAA-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.71
Rot. Bonds4

About 3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide

3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide (PubChem CID 106296708) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide
PubChem CID106296708
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2(CO)CCOCC2)cc(N)c1C
InChIInChI=1S/C14H22N2O4S/c1-10-7-12(8-13(15)11(10)2)21(18,19)16-14(9-17)3-5-20-6-4-14/h7-8,16-17H,3-6,9,15H2,1-2H3
InChIKeyXNOYUOOFZBZXAA-UHFFFAOYSA-N
XLogP0.71
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzenesulfonamide
CID 106296764
5-amino-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]-4-methylbenzenesulfonamide
CID 106296774
5-bromo-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-3-sulfonamide
CID 106299114
4-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106299081
4-amino-2,6-dichloro-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106296782
4-[[4-(hydroxymethyl)oxan-4-yl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 106298992
N-[4-(hydroxymethyl)oxan-4-yl]-2,5-dimethylthiophene-3-sulfonamide
CID 106298861
3-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106298751
3-amino-N-[1-(hydroxymethyl)cyclopentyl]-2,5-dimethylbenzenesulfonamide
CID 79889496
3-chloro-N-[4-(hydroxymethyl)oxan-4-yl]-2-methylbenzenesulfonamide
CID 106299153
4-bromo-N-[1-(hydroxymethyl)cyclopropyl]-3-methylbenzenesulfonamide
CID 115902821
5-amino-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylimidazole-4-sulfonamide
CID 106296705

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide (CID 106296708) is 3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC2(CO)CCOCC2)cc(N)c1C.
What is the InChIKey of 3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide?
The InChIKey is XNOYUOOFZBZXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10-7-12(8-13(15)11(10)2)21(18,19)16-14(9-17)3-5-20-6-4-14/h7-8,16-17H,3-6,9,15H2,1-2H3.
What are the key properties of 3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide?
3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(hydroxymethyl)oxan-4-yl]-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 106296708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).