(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol

C20H26ClF2N5S2 — CID 155016896

IUPAC(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol
SMILESCNCCCN(C)c1cc(F)ccc1Nc1cc(F)c(SN/C(=C/S)NC)cc1Cl
InChIInChI=1S/C20H26ClF2N5S2/c1-24-7-4-8-28(3)18-9-13(22)5-6-16(18)26-17-11-15(23)19(10-14(17)21)30-27-20(12-29)25-2/h5-6,9-12,24-27,29H,4,7-8H2,1-3H3/b20-12+
InChIKeyJMZWVZBPPRVPIB-UDWIEESQSA-N
MW474.05 g/mol
LogP4.95
Rot. Bonds11

About (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol

(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol (PubChem CID 155016896) has the molecular formula C20H26ClF2N5S2 and a molecular weight of 474.05 g/mol. Its IUPAC name is (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol.

Molecular Properties

Compound Name(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol
PubChem CID155016896
Molecular FormulaC20H26ClF2N5S2
Molecular Weight474.05 g/mol
Exact Mass473.13
IUPAC Name(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol
SMILESCNCCCN(C)c1cc(F)ccc1Nc1cc(F)c(SN/C(=C/S)NC)cc1Cl
InChIInChI=1S/C20H26ClF2N5S2/c1-24-7-4-8-28(3)18-9-13(22)5-6-16(18)26-17-11-15(23)19(10-14(17)21)30-27-20(12-29)25-2/h5-6,9-12,24-27,29H,4,7-8H2,1-3H3/b20-12+
InChIKeyJMZWVZBPPRVPIB-UDWIEESQSA-N
XLogP4.95
TPSA51.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 129136261
5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-oxazol-2-yl)benzenesulfonamide
CID 129136340
5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 129135895
5-chloro-2-fluoro-N-(5-fluoropyrimidin-2-yl)-4-[4-methoxy-2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
CID 135390540
N'-(2,4-difluorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 22052023
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide;hydrochloride
CID 135325301
1-chloro-4-fluoro-2-[[methyl-[3-(methylamino)propyl]sulfamoyl]amino]benzene
CID 106088483
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 129135856
5-chloro-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;hydrochloride
CID 135325363
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
CID 135325256
1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543085
1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889780

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol?
The IUPAC name of (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol (CID 155016896) is (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol.
What is the SMILES notation for (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol?
The canonical SMILES for (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol is CNCCCN(C)c1cc(F)ccc1Nc1cc(F)c(SN/C(=C/S)NC)cc1Cl.
What is the InChIKey of (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol?
The InChIKey is JMZWVZBPPRVPIB-UDWIEESQSA-N. The full InChI is InChI=1S/C20H26ClF2N5S2/c1-24-7-4-8-28(3)18-9-13(22)5-6-16(18)26-17-11-15(23)19(10-14(17)21)30-27-20(12-29)25-2/h5-6,9-12,24-27,29H,4,7-8H2,1-3H3/b20-12+.
What are the key properties of (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol?
(E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol has a molecular weight of 474.05 g/mol, XLogP of 4.95, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[5-chloro-2-fluoro-4-[4-fluoro-2-[methyl-[3-(methylamino)propyl]amino]anilino]phenyl]sulfanylamino]-2-(methylamino)ethenethiol is sourced from PubChem (CID 155016896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).