2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide

C9H15N3O4S — CID 79467002

IUPAC2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide
SMILESNc1cc(NC(CO)CO)ccc1S(N)(=O)=O
InChIInChI=1S/C9H15N3O4S/c10-8-3-6(12-7(4-13)5-14)1-2-9(8)17(11,15)16/h1-3,7,12-14H,4-5,10H2,(H2,11,15,16)
InChIKeyMZSZIAGYARXOCF-UHFFFAOYSA-N
MW261.30 g/mol
LogP-1.32
Rot. Bonds5

About 2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide

2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide (PubChem CID 79467002) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide
PubChem CID79467002
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide
SMILESNc1cc(NC(CO)CO)ccc1S(N)(=O)=O
InChIInChI=1S/C9H15N3O4S/c10-8-3-6(12-7(4-13)5-14)1-2-9(8)17(11,15)16/h1-3,7,12-14H,4-5,10H2,(H2,11,15,16)
InChIKeyMZSZIAGYARXOCF-UHFFFAOYSA-N
XLogP-1.32
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-1.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2-hydroxyethylamino)benzenesulfonamide
CID 79467584
ethyl 2-(3-amino-4-sulfamoylanilino)propanoate
CID 79466894
2-amino-4-(1-methoxypropan-2-ylamino)benzenesulfonamide
CID 79466776
2-amino-4-(ethylamino)benzenesulfonamide
CID 79466329
2-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide
CID 107231585
2-amino-4-[(2-cyclopropyl-2-hydroxyethyl)amino]benzenesulfonamide
CID 79467427
2-amino-4-[1-(3-chlorophenyl)ethylamino]benzenesulfonamide
CID 79466950
2-amino-4-(2,2,2-trifluoroethylamino)benzenesulfonamide
CID 79467392
2-amino-4-(1-pyridin-4-ylethylamino)benzenesulfonamide
CID 79467494
2-amino-4-[1-(furan-2-yl)ethylamino]benzenesulfonamide
CID 79466885
2-amino-4-[(2,2,3,3-tetramethylcyclopropyl)amino]benzenesulfonamide
CID 79466462
2-amino-4-(2-methylbutan-2-ylamino)benzenesulfonamide
CID 79466680

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide?
The IUPAC name of 2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide (CID 79467002) is 2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide?
The canonical SMILES for 2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide is Nc1cc(NC(CO)CO)ccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide?
The InChIKey is MZSZIAGYARXOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c10-8-3-6(12-7(4-13)5-14)1-2-9(8)17(11,15)16/h1-3,7,12-14H,4-5,10H2,(H2,11,15,16).
What are the key properties of 2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide?
2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide has a molecular weight of 261.30 g/mol, XLogP of -1.32, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-dihydroxypropan-2-ylamino)benzenesulfonamide is sourced from PubChem (CID 79467002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).