1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid

C16H21N3O9S2 — CID 11554451

IUPAC1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
SMILESCC(O)CN.CS(=O)(=O)N(c1ccc([N+](=O)[O-])cc1Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C13H12N2O8S2.C3H9NO/c1-24(18,19)15(25(20,21)22)12-8-7-10(14(16)17)9-13(12)23-11-5-3-2-4-6-11;1-3(5)2-4/h2-9H,1H3,(H,20,21,22);3,5H,2,4H2,1H3
InChIKeyHISROLQZDKNCQJ-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.28
Rot. Bonds7

About 1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid

1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid (PubChem CID 11554451) has the molecular formula C16H21N3O9S2 and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid.

Molecular Properties

Compound Name1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
PubChem CID11554451
Molecular FormulaC16H21N3O9S2
Molecular Weight463.49 g/mol
Exact Mass463.07
IUPAC Name1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
SMILESCC(O)CN.CS(=O)(=O)N(c1ccc([N+](=O)[O-])cc1Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C13H12N2O8S2.C3H9NO/c1-24(18,19)15(25(20,21)22)12-8-7-10(14(16)17)9-13(12)23-11-5-3-2-4-6-11;1-3(5)2-4/h2-9H,1H3,(H,20,21,22);3,5H,2,4H2,1H3
InChIKeyHISROLQZDKNCQJ-UHFFFAOYSA-N
XLogP1.28
TPSA190.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid 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

methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
CID 11704440
2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
CID 11684883
tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate
CID 139758682
potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
1,1,1-trifluoro-N-(2-naphthalen-2-yloxy-4-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 19073284
azanide;methylsulfonyl-(4-nitro-2-phenoxyphenyl)azanide;platinum
CID 153281757
3-(5-nitro-2-phenoxyphenyl)propan-1-amine
CID 170867550
3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid
CID 134869534
N-methyl-4-nitro-2-phenoxyaniline
CID 149465718
N-(4-nitro-2-phenoxyphenyl)sulfamoyl iodide
CID 142985344
2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 11329271
4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061

Frequently Asked Questions

What is the IUPAC name of 1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid?
The IUPAC name of 1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid (CID 11554451) is 1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid.
What is the SMILES notation for 1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid?
The canonical SMILES for 1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid is CC(O)CN.CS(=O)(=O)N(c1ccc([N+](=O)[O-])cc1Oc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid?
The InChIKey is HISROLQZDKNCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O8S2.C3H9NO/c1-24(18,19)15(25(20,21)22)12-8-7-10(14(16)17)9-13(12)23-11-5-3-2-4-6-11;1-3(5)2-4/h2-9H,1H3,(H,20,21,22);3,5H,2,4H2,1H3.
What are the key properties of 1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid?
1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid has a molecular weight of 463.49 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid is sourced from PubChem (CID 11554451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).