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

C20H22ClF2N5O2S2 — CID 146493177

IUPAC4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCCNCCNc1cc(Cl)ccc1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1F
InChIInChI=1S/C20H22ClF2N5O2S2/c1-2-24-5-6-25-17-7-14(21)4-3-13(17)10-26-18-8-16(23)19(9-15(18)22)32(29,30)28-20-11-31-12-27-20/h3-4,7-9,11-12,24-26,28H,2,5-6,10H2,1H3
InChIKeyBDLNENLPZAAEFD-UHFFFAOYSA-N
MW502.01 g/mol
LogP4.51
Rot. Bonds11

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

4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 146493177) has the molecular formula C20H22ClF2N5O2S2 and a molecular weight of 502.01 g/mol. Its IUPAC name is 4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID146493177
Molecular FormulaC20H22ClF2N5O2S2
Molecular Weight502.01 g/mol
Exact Mass501.09
IUPAC Name4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESCCNCCNc1cc(Cl)ccc1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1F
InChIInChI=1S/C20H22ClF2N5O2S2/c1-2-24-5-6-25-17-7-14(21)4-3-13(17)10-26-18-8-16(23)19(9-15(18)22)32(29,30)28-20-11-31-12-27-20/h3-4,7-9,11-12,24-26,28H,2,5-6,10H2,1H3
InChIKeyBDLNENLPZAAEFD-UHFFFAOYSA-N
XLogP4.51
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.01
LogP ≤ 54.51
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-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzamide
CID 151233010
4-[[4-chloro-2-[3-(ethylamino)propylamino]phenyl]methylamino]-N-(5-chloro-1,3-thiazol-2-yl)-2,5-difluorobenzenesulfonamide
CID 146493301
4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 146450777
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585454
5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585789
4-[[2-[2-(azetidin-1-yl)ethyl]phenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585910
4-(4-chlorophenoxy)-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 141418403
4-[4-chloro-2-[3-(2,2-dihydroxyethylamino)propyl]phenoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 146254745
2,4-difluoro-5-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 118121063
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233043
5-chloro-4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585563

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 146493177) is 4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is CCNCCNc1cc(Cl)ccc1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1F.
What is the InChIKey of 4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is BDLNENLPZAAEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N5O2S2/c1-2-24-5-6-25-17-7-14(21)4-3-13(17)10-26-18-8-16(23)19(9-15(18)22)32(29,30)28-20-11-31-12-27-20/h3-4,7-9,11-12,24-26,28H,2,5-6,10H2,1H3.
What are the key properties of 4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide?
4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 502.01 g/mol, XLogP of 4.51, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-2-[2-(ethylamino)ethylamino]phenyl]methylamino]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 146493177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).