3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid

C16H17N3O3S — CID 156832573

IUPAC3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C16H17N3O3S/c1-19(9-4-10-23(20,21)22)12-7-8-15-16(11-12)18-14-6-3-2-5-13(14)17-15/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,21,22)
InChIKeyORAHRKCDKNGARM-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.50
Rot. Bonds5

About 3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid

3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid (PubChem CID 156832573) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid
PubChem CID156832573
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid
SMILESCN(CCCS(=O)(=O)O)c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C16H17N3O3S/c1-19(9-4-10-23(20,21)22)12-7-8-15-16(11-12)18-14-6-3-2-5-13(14)17-15/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,21,22)
InChIKeyORAHRKCDKNGARM-UHFFFAOYSA-N
XLogP2.50
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[methyl(pyridin-4-yl)amino]propane-1-sulfonic acid
CID 141074185
3-[methyl(2-phenylethyl)amino]propane-1-sulfonic acid
CID 87177450
3-[3-(3-sulfopropylsulfanyl)quinoxalin-2-yl]sulfanylpropane-1-sulfonic acid
CID 4301902
4-[methyl(naphthalen-2-ylmethyl)amino]butane-1-sulfonic acid
CID 8599863
5-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]pentan-2-one
CID 115236387
3-[methyl-[6-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]pyridazin-3-yl]amino]propane-1-sulfonic acid
CID 59471034
3-(N-ethyl-4-methoxyanilino)propane-1-sulfonic acid
CID 139885461
N,N-dimethylacridin-3-amine
CID 15294363
3-[[6-[bis(3-sulfopropyl)amino]-9,10-dioxoanthracen-2-yl]-(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 167475290
2-[2-[7-[methyl(4-sulfobutyl)amino]-2-oxochromen-3-yl]-1,3-thiazol-4-yl]acetic acid
CID 162687754
3-[anilino(3-sulfopropyl)amino]propane-1-sulfonic acid
CID 88650099
2-(3-aminoquinolin-2-yl)propan-2-ol;ethane-1,2-disulfonic acid
CID 155717532

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid (CID 156832573) is 3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid is CN(CCCS(=O)(=O)O)c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of 3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid?
The InChIKey is ORAHRKCDKNGARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-19(9-4-10-23(20,21)22)12-7-8-15-16(11-12)18-14-6-3-2-5-13(14)17-15/h2-3,5-8,11H,4,9-10H2,1H3,(H,20,21,22).
What are the key properties of 3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid?
3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid has a molecular weight of 331.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(phenazin-2-yl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 156832573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).