4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide

C21H23Cl2F2N5O2S2 — CID 146493301

IUPAC4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
SMILESCCNCCCNc1cc(Cl)ccc1CNc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F
InChIInChI=1S/C21H23Cl2F2N5O2S2/c1-2-26-6-3-7-27-17-8-14(22)5-4-13(17)11-28-18-9-16(25)19(10-15(18)24)34(31,32)30-21-29-12-20(23)33-21/h4-5,8-10,12,26-28H,2-3,6-7,11H2,1H3,(H,29,30)
InChIKeyHSVXALWDADRFCL-UHFFFAOYSA-N
MW550.48 g/mol
LogP5.55
Rot. Bonds12

About 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide

4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide (PubChem CID 146493301) has the molecular formula C21H23Cl2F2N5O2S2 and a molecular weight of 550.48 g/mol. Its IUPAC name is 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
PubChem CID146493301
Molecular FormulaC21H23Cl2F2N5O2S2
Molecular Weight550.48 g/mol
Exact Mass549.06
IUPAC Name4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
SMILESCCNCCCNc1cc(Cl)ccc1CNc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F
InChIInChI=1S/C21H23Cl2F2N5O2S2/c1-2-26-6-3-7-27-17-8-14(22)5-4-13(17)11-28-18-9-16(25)19(10-15(18)24)34(31,32)30-21-29-12-20(23)33-21/h4-5,8-10,12,26-28H,2-3,6-7,11H2,1H3,(H,29,30)
InChIKeyHSVXALWDADRFCL-UHFFFAOYSA-N
XLogP5.55
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.48
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 146450777
4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 146493177
4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
CID 156703273
4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide
CID 151233010
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluoro-4-[2-[methyl-[2-(methylamino)ethyl]amino]anilino]benzenesulfonamide;hydrochloride
CID 135325256
N'-[2-[[2,5-difluoro-4-(1,3-thiazol-2-ylamino)sulfanylanilino]methyl]-5-methylphenyl]-N-ethylpropane-1,3-diamine
CID 146493182
5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258459
4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide
CID 134602461
4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-N-(1,3-thiazol-2-yl)indazole-1-sulfonamide
CID 151799396
5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-4-[2-[2-(dimethylamino)ethyl-methylamino]-4-fluoroanilino]-2-fluorobenzenesulfonamide;hydrochloride
CID 135325301
5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 145336079
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[4-[[(2S,4S)-4-hydroxypyrrolidin-2-yl]methylamino]butylamino]benzenesulfonamide
CID 129243452

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide?
The IUPAC name of 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide (CID 146493301) is 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide is CCNCCCNc1cc(Cl)ccc1CNc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F.
What is the InChIKey of 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide?
The InChIKey is HSVXALWDADRFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2F2N5O2S2/c1-2-26-6-3-7-27-17-8-14(22)5-4-13(17)11-28-18-9-16(25)19(10-15(18)24)34(31,32)30-21-29-12-20(23)33-21/h4-5,8-10,12,26-28H,2-3,6-7,11H2,1H3,(H,29,30).
What are the key properties of 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide?
4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide has a molecular weight of 550.48 g/mol, XLogP of 5.55, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 146493301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).