2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide

C13H23N3O3S — CID 82942729

IUPAC2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide
SMILESCCCOCCCNc1ccc(S(=O)(=O)NC)c(N)c1
InChIInChI=1S/C13H23N3O3S/c1-3-8-19-9-4-7-16-11-5-6-13(12(14)10-11)20(17,18)15-2/h5-6,10,15-16H,3-4,7-9,14H2,1-2H3
InChIKeyDDBJBRIJQOCKHR-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.41
Rot. Bonds9

About 2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide

2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide (PubChem CID 82942729) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide
PubChem CID82942729
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide
SMILESCCCOCCCNc1ccc(S(=O)(=O)NC)c(N)c1
InChIInChI=1S/C13H23N3O3S/c1-3-8-19-9-4-7-16-11-5-6-13(12(14)10-11)20(17,18)15-2/h5-6,10,15-16H,3-4,7-9,14H2,1-2H3
InChIKeyDDBJBRIJQOCKHR-UHFFFAOYSA-N
XLogP1.41
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-amino-N-methyl-4-(octylamino)benzenesulfonamide
CID 115566200
2-amino-4-(4-methoxybutylamino)-N-methylbenzenesulfonamide
CID 80646158
2-amino-4-(3-hydroxypropylamino)-N-methylbenzenesulfonamide
CID 80645934
2-amino-N-methyl-4-(2-sulfamoylethylamino)benzenesulfonamide
CID 80645656
2-[3-amino-4-(methylsulfamoyl)anilino]ethyl carbamate
CID 83202387
2-amino-4-(3-cyclopentylpropylamino)-N-methylbenzenesulfonamide
CID 106007200
2-amino-4-(2-cyclopentylethylamino)-N-methylbenzenesulfonamide
CID 80646367
2-amino-4-(hexan-3-ylamino)-N-methylbenzenesulfonamide
CID 80645596
2-amino-4,5-dimethyl-N-(3-propoxypropyl)benzenesulfonamide
CID 82949556
2-amino-5-chloro-N-(3-propoxypropyl)benzenesulfonamide
CID 82940052
2-amino-N-methyl-4-[2-(oxolan-2-yl)ethylamino]benzenesulfonamide
CID 80646014
2-amino-4-(2-methoxyethylamino)benzenesulfonamide
CID 79467385

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide?
The IUPAC name of 2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide (CID 82942729) is 2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide.
What is the SMILES notation for 2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide?
The canonical SMILES for 2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide is CCCOCCCNc1ccc(S(=O)(=O)NC)c(N)c1.
What is the InChIKey of 2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide?
The InChIKey is DDBJBRIJQOCKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-3-8-19-9-4-7-16-11-5-6-13(12(14)10-11)20(17,18)15-2/h5-6,10,15-16H,3-4,7-9,14H2,1-2H3.
What are the key properties of 2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide?
2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide has a molecular weight of 301.41 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-4-(3-propoxypropylamino)benzenesulfonamide is sourced from PubChem (CID 82942729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).