methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid

C14H17N3O8S2 — CID 11704440

IUPACmethanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
SMILESCN.CS(=O)(=O)N(c1ccc([N+](=O)[O-])cc1Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C13H12N2O8S2.CH5N/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;1-2/h2-9H,1H3,(H,20,21,22);2H2,1H3
InChIKeyNUQSIZGTYQQSBT-UHFFFAOYSA-N
MW419.44 g/mol
LogP1.53
Rot. Bonds6

About methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid

methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid (PubChem CID 11704440) has the molecular formula C14H17N3O8S2 and a molecular weight of 419.44 g/mol. Its IUPAC name is methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid.

Molecular Properties

Compound Namemethanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
PubChem CID11704440
Molecular FormulaC14H17N3O8S2
Molecular Weight419.44 g/mol
Exact Mass419.05
IUPAC Namemethanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
SMILESCN.CS(=O)(=O)N(c1ccc([N+](=O)[O-])cc1Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C13H12N2O8S2.CH5N/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;1-2/h2-9H,1H3,(H,20,21,22);2H2,1H3
InChIKeyNUQSIZGTYQQSBT-UHFFFAOYSA-N
XLogP1.53
TPSA170.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

1-aminopropan-2-ol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
CID 11554451
2-amino-2-(hydroxymethyl)propane-1,3-diol;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
CID 11684883
potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
tert-butyl N-[3-(N-methylsulfonyl-4-nitro-2-phenoxyanilino)-3-oxopropyl]carbamate
CID 139758682
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
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
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
CID 71751591
4-(5-nitro-2-phenylphenoxy)phenol
CID 70376187
3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid
CID 134869534

Frequently Asked Questions

What is the IUPAC name of methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid?
The IUPAC name of methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid (CID 11704440) is methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid.
What is the SMILES notation for methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid?
The canonical SMILES for methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid is CN.CS(=O)(=O)N(c1ccc([N+](=O)[O-])cc1Oc1ccccc1)S(=O)(=O)O.
What is the InChIKey of methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid?
The InChIKey is NUQSIZGTYQQSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O8S2.CH5N/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;1-2/h2-9H,1H3,(H,20,21,22);2H2,1H3.
What are the key properties of methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid?
methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid has a molecular weight of 419.44 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid is sourced from PubChem (CID 11704440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).