4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide

C12H21N3O5S — CID 107845638

IUPAC4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(NC(CO)(CO)CO)c1
InChIInChI=1S/C12H21N3O5S/c1-2-14-21(19,20)9-3-4-10(13)11(5-9)15-12(6-16,7-17)8-18/h3-5,14-18H,2,6-8,13H2,1H3
InChIKeyIFTALFLRFSAMFH-UHFFFAOYSA-N
MW319.38 g/mol
LogP-1.31
Rot. Bonds8

About 4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide

4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide (PubChem CID 107845638) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide
PubChem CID107845638
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(NC(CO)(CO)CO)c1
InChIInChI=1S/C12H21N3O5S/c1-2-14-21(19,20)9-3-4-10(13)11(5-9)15-12(6-16,7-17)8-18/h3-5,14-18H,2,6-8,13H2,1H3
InChIKeyIFTALFLRFSAMFH-UHFFFAOYSA-N
XLogP-1.31
TPSA144.91 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.38
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-ethyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328090
4-amino-N-ethyl-3-hydroxybenzenesulfonamide
CID 82901390
2-[2-amino-5-(ethylsulfamoyl)anilino]-N-ethylacetamide
CID 82899334
4-amino-N-ethyl-3-(5-hydroxypentan-2-ylamino)benzenesulfonamide
CID 82901521
4-amino-N-ethyl-3-[(2-ethyl-4-hydroxybutyl)amino]benzenesulfonamide
CID 82902466
4-amino-N-ethyl-3-[(2-hydroxycyclohexyl)amino]benzenesulfonamide
CID 82898670
4-amino-3-(2,2-difluoroethylamino)-N-ethylbenzenesulfonamide
CID 82901311
4-amino-N-ethyl-3-[(2-methylcyclopropyl)amino]benzenesulfonamide
CID 82900359
4-amino-3-[2-(dimethylamino)propylamino]-N-ethylbenzenesulfonamide
CID 82900023
2-amino-5-(ethylsulfamoyl)benzamide
CID 82478029
4-amino-3-(2-ethoxyethylamino)-N-ethylbenzenesulfonamide
CID 82898095
3-amino-N-ethyl-4-hydroxybenzenesulfonamide;hydrochloride
CID 53432788

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide (CID 107845638) is 4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(N)c(NC(CO)(CO)CO)c1.
What is the InChIKey of 4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide?
The InChIKey is IFTALFLRFSAMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-2-14-21(19,20)9-3-4-10(13)11(5-9)15-12(6-16,7-17)8-18/h3-5,14-18H,2,6-8,13H2,1H3.
What are the key properties of 4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide?
4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide has a molecular weight of 319.38 g/mol, XLogP of -1.31, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 107845638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).