5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide

C23H22ClF2N3OS2 — CID 145406495

IUPAC5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide
SMILESCN(CC1CCCC=C1c1ccc(F)cc1)c1cc(F)c(S(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C23H22ClF2N3OS2/c1-29(12-16-4-2-3-5-18(16)15-6-8-17(25)9-7-15)21-11-20(26)22(10-19(21)24)32(30)28-23-13-31-14-27-23/h5-11,13-14,16,28H,2-4,12H2,1H3
InChIKeyQZSAJCDCEUPEKB-UHFFFAOYSA-N
MW494.03 g/mol
LogP6.53
Rot. Bonds7

About 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide

5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide (PubChem CID 145406495) has the molecular formula C23H22ClF2N3OS2 and a molecular weight of 494.03 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide
PubChem CID145406495
Molecular FormulaC23H22ClF2N3OS2
Molecular Weight494.03 g/mol
Exact Mass493.09
IUPAC Name5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide
SMILESCN(CC1CCCC=C1c1ccc(F)cc1)c1cc(F)c(S(=O)Nc2cscn2)cc1Cl
InChIInChI=1S/C23H22ClF2N3OS2/c1-29(12-16-4-2-3-5-18(16)15-6-8-17(25)9-7-15)21-11-20(26)22(10-19(21)24)32(30)28-23-13-31-14-27-23/h5-11,13-14,16,28H,2-4,12H2,1H3
InChIKeyQZSAJCDCEUPEKB-UHFFFAOYSA-N
XLogP6.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.03
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide (CID 145406495) is 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide is CN(CC1CCCC=C1c1ccc(F)cc1)c1cc(F)c(S(=O)Nc2cscn2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide?
The InChIKey is QZSAJCDCEUPEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3OS2/c1-29(12-16-4-2-3-5-18(16)15-6-8-17(25)9-7-15)21-11-20(26)22(10-19(21)24)32(30)28-23-13-31-14-27-23/h5-11,13-14,16,28H,2-4,12H2,1H3.
What are the key properties of 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide?
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide has a molecular weight of 494.03 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methyl-methylamino]-N-(1,3-thiazol-4-yl)benzenesulfinamide is sourced from PubChem (CID 145406495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).