3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide

C13H22N2O4S — CID 106505256

IUPAC3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NC(C)(CO)CO)c1C
InChIInChI=1S/C13H22N2O4S/c1-8-5-11(14)10(3)12(9(8)2)20(18,19)15-13(4,6-16)7-17/h5,15-17H,6-7,14H2,1-4H3
InChIKeyHCUYTQUUDZPKNN-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.22
Rot. Bonds5

About 3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide

3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide (PubChem CID 106505256) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
PubChem CID106505256
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NC(C)(CO)CO)c1C
InChIInChI=1S/C13H22N2O4S/c1-8-5-11(14)10(3)12(9(8)2)20(18,19)15-13(4,6-16)7-17/h5,15-17H,6-7,14H2,1-4H3
InChIKeyHCUYTQUUDZPKNN-UHFFFAOYSA-N
XLogP0.22
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
CID 106505014
N-(1-hydroxy-2-methylbutan-2-yl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 64557626
2-amino-N-(1-hydroxy-2-methylbutan-2-yl)-6-methylbenzenesulfonamide
CID 64549084
N-(1-hydroxy-2-methylbutan-2-yl)-2,4,6-trimethylbenzenesulfonamide
CID 64556229
2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea
CID 106505300
3-amino-2,5,6-trimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106503730
3-amino-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
CID 106503553
3-amino-N-(1-hydroxy-2-methylbutan-2-yl)-4-methylbenzenesulfonamide
CID 64549704
3-amino-2,5,6-trimethyl-N-pentylbenzenesulfonamide
CID 106503609
3-amino-2,5,6-trimethyl-N-(1,3-thiazol-5-ylmethyl)benzenesulfonamide
CID 106505432
1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea
CID 106505453
2-amino-4,5-dimethyl-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106327922

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide (CID 106505256) is 3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)NC(C)(CO)CO)c1C.
What is the InChIKey of 3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide?
The InChIKey is HCUYTQUUDZPKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-8-5-11(14)10(3)12(9(8)2)20(18,19)15-13(4,6-16)7-17/h5,15-17H,6-7,14H2,1-4H3.
What are the key properties of 3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide?
3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 106505256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).