2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid

C21H27N5O5S2 — CID 24895843

IUPAC2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)NCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C21H27N5O5S2/c1-24(2)14-5-7-16-18(11-14)32-19-12-15(25(3)4)6-8-17(19)26(16)21(28)23-13-20(27)22-9-10-33(29,30)31/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,27)(H,23,28)(H,29,30,31)
InChIKeyQHWDPEGGUBTNFS-UHFFFAOYSA-N
MW493.61 g/mol
LogP2.13
Rot. Bonds7

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

2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid (PubChem CID 24895843) has the molecular formula C21H27N5O5S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid
PubChem CID24895843
Molecular FormulaC21H27N5O5S2
Molecular Weight493.61 g/mol
Exact Mass493.15
IUPAC Name2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid
SMILESCN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)NCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C21H27N5O5S2/c1-24(2)14-5-7-16-18(11-14)32-19-12-15(25(3)4)6-8-17(19)26(16)21(28)23-13-20(27)22-9-10-33(29,30)31/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,27)(H,23,28)(H,29,30,31)
InChIKeyQHWDPEGGUBTNFS-UHFFFAOYSA-N
XLogP2.13
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]ethanesulfonate
CID 153427895
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
N-[10-acetyl-7-(dimethylamino)phenothiazin-3-yl]-N-methylacetamide
CID 15918618
2-(4-hydroxyphenyl)ethyl 3,7-bis(dimethylamino)phenothiazine-10-carboxylate
CID 155349410
[3-(dimethylamino)-7-[ethyl(methyl)amino]phenothiazin-10-yl]-phenylmethanone
CID 71181789
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylazaniumyl)-10H-phenothiazin-3-yl]-dimethylazanium;ethane-1,2-disulfonate;methane
CID 165038110
N-[4-(dimethylamino)phenyl]phenothiazine-10-carboxamide
CID 3709693
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]ethanesulfonic acid
CID 59469730
1-[3,8-bis(dimethylamino)-6H-cyclohepta[b][1,4]benzothiazin-11-yl]ethanone
CID 143608884
N,N,7,10-tetramethylphenothiazin-3-amine
CID 162186059

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid (CID 24895843) is 2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid is CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)NCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid?
The InChIKey is QHWDPEGGUBTNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O5S2/c1-24(2)14-5-7-16-18(11-14)32-19-12-15(25(3)4)6-8-17(19)26(16)21(28)23-13-20(27)22-9-10-33(29,30)31/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,27)(H,23,28)(H,29,30,31).
What are the key properties of 2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid?
2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid has a molecular weight of 493.61 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 24895843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).