2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide

C14H22N2O4S — CID 114947189

IUPAC2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide
SMILESCc1cccc(N)c1S(=O)(=O)N(C)CC1(O)CCOCC1
InChIInChI=1S/C14H22N2O4S/c1-11-4-3-5-12(15)13(11)21(18,19)16(2)10-14(17)6-8-20-9-7-14/h3-5,17H,6-10,15H2,1-2H3
InChIKeyLRNYQTUBNAHZRF-UHFFFAOYSA-N
MW314.41 g/mol
LogP0.74
Rot. Bonds4

About 2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide

2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide (PubChem CID 114947189) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide
PubChem CID114947189
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide
SMILESCc1cccc(N)c1S(=O)(=O)N(C)CC1(O)CCOCC1
InChIInChI=1S/C14H22N2O4S/c1-11-4-3-5-12(15)13(11)21(18,19)16(2)10-14(17)6-8-20-9-7-14/h3-5,17H,6-10,15H2,1-2H3
InChIKeyLRNYQTUBNAHZRF-UHFFFAOYSA-N
XLogP0.74
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 50.74
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

2-amino-N-(2-hydroxypropyl)-N,6-dimethylbenzenesulfonamide
CID 62335547
4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 114951847
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951868
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739
N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide
CID 139012579
2-amino-N-(3-hydroxypropyl)-N,6-dimethylbenzenesulfonamide
CID 114230029
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(methylamino)benzenesulfonamide
CID 114953048
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951833
4-amino-N-[(1-hydroxycyclopentyl)methyl]-N,3-dimethylbenzenesulfonamide
CID 114947166
4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide
CID 114951831
5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 114948669
2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide
CID 114947722

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide (CID 114947189) is 2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide is Cc1cccc(N)c1S(=O)(=O)N(C)CC1(O)CCOCC1.
What is the InChIKey of 2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide?
The InChIKey is LRNYQTUBNAHZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-11-4-3-5-12(15)13(11)21(18,19)16(2)10-14(17)6-8-20-9-7-14/h3-5,17H,6-10,15H2,1-2H3.
What are the key properties of 2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide?
2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 114947189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).