4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide

C10H18N4O4S2 — CID 82900018

IUPAC4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(NCCCS(N)(=O)=O)c1
InChIInChI=1S/C10H18N4O4S2/c1-13-20(17,18)8-3-4-9(11)10(7-8)14-5-2-6-19(12,15)16/h3-4,7,13-14H,2,5-6,11H2,1H3,(H2,12,15,16)
InChIKeyIUPNCMNMLBJXGB-UHFFFAOYSA-N
MW322.41 g/mol
LogP-0.73
Rot. Bonds7

About 4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide

4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide (PubChem CID 82900018) has the molecular formula C10H18N4O4S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide
PubChem CID82900018
Molecular FormulaC10H18N4O4S2
Molecular Weight322.41 g/mol
Exact Mass322.08
IUPAC Name4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(NCCCS(N)(=O)=O)c1
InChIInChI=1S/C10H18N4O4S2/c1-13-20(17,18)8-3-4-9(11)10(7-8)14-5-2-6-19(12,15)16/h3-4,7,13-14H,2,5-6,11H2,1H3,(H2,12,15,16)
InChIKeyIUPNCMNMLBJXGB-UHFFFAOYSA-N
XLogP-0.73
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(3-methoxypropylamino)-N-methylbenzenesulfonamide
CID 82898084
4-amino-N-methyl-3-(2-methylsulfanylethylamino)benzenesulfonamide
CID 82901368
4-amino-3-[(2-bromophenyl)methylamino]-N-methylbenzenesulfonamide
CID 82900167
4-amino-3-[2-(2-methoxyethoxy)ethylamino]-N-methylbenzenesulfonamide
CID 82899707
3-amino-N-methyl-4-(2-methylsulfonylethylamino)benzenesulfonamide
CID 54935258
3-[2-amino-5-(methylsulfamoyl)anilino]-2-hydroxypropanamide
CID 106166710
4-amino-3-(2-ethylhexylamino)-N-methylbenzenesulfonamide
CID 107819850
4-amino-N-methyl-3-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenesulfonamide
CID 82901841
N,4-dimethyl-3-(pentylamino)benzenesulfonamide
CID 43752016
4-amino-3-[(5-ethylthiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 106007379
4-amino-3-(6-hydroxyhexylamino)benzenesulfonamide
CID 107843856
4-amino-3-(4-bromoanilino)-N-methylbenzenesulfonamide
CID 82899071

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide?
The IUPAC name of 4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide (CID 82900018) is 4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide?
The canonical SMILES for 4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(NCCCS(N)(=O)=O)c1.
What is the InChIKey of 4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide?
The InChIKey is IUPNCMNMLBJXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O4S2/c1-13-20(17,18)8-3-4-9(11)10(7-8)14-5-2-6-19(12,15)16/h3-4,7,13-14H,2,5-6,11H2,1H3,(H2,12,15,16).
What are the key properties of 4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide?
4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide has a molecular weight of 322.41 g/mol, XLogP of -0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-3-(3-sulfamoylpropylamino)benzenesulfonamide is sourced from PubChem (CID 82900018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).