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

C12H20N2O4S — CID 106505014

IUPAC3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NC(CO)CO)c1C
InChIInChI=1S/C12H20N2O4S/c1-7-4-11(13)9(3)12(8(7)2)19(17,18)14-10(5-15)6-16/h4,10,14-16H,5-6,13H2,1-3H3
InChIKeyXNYJZAVRYCSNLR-UHFFFAOYSA-N
MW288.37 g/mol
LogP-0.17
Rot. Bonds5

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

3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide (PubChem CID 106505014) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
PubChem CID106505014
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
SMILESCc1cc(N)c(C)c(S(=O)(=O)NC(CO)CO)c1C
InChIInChI=1S/C12H20N2O4S/c1-7-4-11(13)9(3)12(8(7)2)19(17,18)14-10(5-15)6-16/h4,10,14-16H,5-6,13H2,1-3H3
InChIKeyXNYJZAVRYCSNLR-UHFFFAOYSA-N
XLogP-0.17
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 5-0.17
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

6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide
CID 65309956
3-amino-2,5,6-trimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106503730
3-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
CID 106505256
3-amino-2,5,6-trimethyl-N-pent-1-yn-3-ylbenzenesulfonamide
CID 106223613
3-amino-5-chloro-N-(1,3-dihydroxypropan-2-yl)-4-methylbenzenesulfonamide
CID 65310566
3-amino-N-cyclopropyl-2,5,6-trimethylbenzenesulfonamide
CID 106503553
3-amino-N-(1-cyclobutylethyl)-2,5,6-trimethylbenzenesulfonamide
CID 106505416
3-amino-N-(1-hydroxy-4-methylpentan-2-yl)-2,5-dimethylbenzenesulfonamide
CID 79889407
3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 43238329
1-(3-amino-2,5,6-trimethylphenyl)sulfonyl-3-propan-2-ylurea
CID 106505453
2-[(3-amino-2,5,6-trimethylphenyl)sulfonylamino]ethylurea
CID 106505300
5-amino-N-[(2R)-1-hydroxybutan-2-yl]-2,3-dimethylbenzenesulfonamide
CID 93081202

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide (CID 106505014) is 3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide is Cc1cc(N)c(C)c(S(=O)(=O)NC(CO)CO)c1C.
What is the InChIKey of 3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide?
The InChIKey is XNYJZAVRYCSNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-7-4-11(13)9(3)12(8(7)2)19(17,18)14-10(5-15)6-16/h4,10,14-16H,5-6,13H2,1-3H3.
What are the key properties of 3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide?
3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide has a molecular weight of 288.37 g/mol, XLogP of -0.17, 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-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 106505014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).