2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate

C19H23N4O4S2- — CID 153427895

IUPAC2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C19H24N4O4S2/c1-21(2)13-5-7-15-17(11-13)28-18-12-14(22(3)4)6-8-16(18)23(15)19(24)20-9-10-29(25,26)27/h5-8,11-12H,9-10H2,1-4H3,(H,20,24)(H,25,26,27)/p-1
InChIKeyAMLACSJTJBOIKZ-UHFFFAOYSA-M
MW435.55 g/mol
LogP2.68
Rot. Bonds5

About 2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate

2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate (PubChem CID 153427895) has the molecular formula C19H23N4O4S2- and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate.

Molecular Properties

Compound Name2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate
PubChem CID153427895
Molecular FormulaC19H23N4O4S2-
Molecular Weight435.55 g/mol
Exact Mass435.12
IUPAC Name2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)NCCS(=O)(=O)[O-]
InChIInChI=1S/C19H24N4O4S2/c1-21(2)13-5-7-15-17(11-13)28-18-12-14(22(3)4)6-8-16(18)23(15)19(24)20-9-10-29(25,26)27/h5-8,11-12H,9-10H2,1-4H3,(H,20,24)(H,25,26,27)/p-1
InChIKeyAMLACSJTJBOIKZ-UHFFFAOYSA-M
XLogP2.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid
CID 24895843
ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate
CID 139461111
3,7-bis(dimethylamino)-N'-(4-hydroxyphenyl)sulfonylphenothiazine-10-carbohydrazide
CID 164822712
3,7-bis(dimethylamino)phenothiazine-10-carbonyl chloride
CID 23558007
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane
CID 165038110
N-[10-acetyl-7-(dimethylamino)phenothiazin-3-yl]-N-methylacetamide
CID 15918618
[3-(dimethylamino)-7-[ethyl(methyl)amino]phenothiazin-10-yl]-phenylmethanone
CID 71181789
2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 155349410
N-[4-(dimethylamino)phenyl]phenothiazine-10-carboxamide
CID 3709693
dimethyl-[2-(phenothiazine-10-carbonylamino)ethyl]azanium
CID 4086597
N,N,7,10-tetramethylphenothiazin-3-amine
CID 162186059
1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone
CID 143608884

Frequently Asked Questions

What is the IUPAC name of 2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate?
The IUPAC name of 2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate (CID 153427895) is 2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate.
What is the SMILES notation for 2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate?
The canonical SMILES for 2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate is CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)NCCS(=O)(=O)[O-].
What is the InChIKey of 2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate?
The InChIKey is AMLACSJTJBOIKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24N4O4S2/c1-21(2)13-5-7-15-17(11-13)28-18-12-14(22(3)4)6-8-16(18)23(15)19(24)20-9-10-29(25,26)27/h5-8,11-12H,9-10H2,1-4H3,(H,20,24)(H,25,26,27)/p-1.
What are the key properties of 2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate?
2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate has a molecular weight of 435.55 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate is sourced from PubChem (CID 153427895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).