5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H25ClF2N4O2S2 — CID 134438173

IUPAC5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@H]1CC[C@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C23H25ClF2N4O2S2/c1-30(2)21-8-7-14(15-5-3-4-6-17(15)25)11-20(21)28-19-13-18(26)22(12-16(19)24)34(31,32)29-23-27-9-10-33-23/h3-6,9-10,12-14,20-21,28H,7-8,11H2,1-2H3,(H,27,29)/t14-,20-,21-/m0/s1
InChIKeyUDTWJLNMIZTLDC-WVFSVQOHSA-N
MW527.06 g/mol
LogP5.55
Rot. Bonds7

About 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134438173) has the molecular formula C23H25ClF2N4O2S2 and a molecular weight of 527.06 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134438173
Molecular FormulaC23H25ClF2N4O2S2
Molecular Weight527.06 g/mol
Exact Mass526.11
IUPAC Name5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@H]1CC[C@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C23H25ClF2N4O2S2/c1-30(2)21-8-7-14(15-5-3-4-6-17(15)25)11-20(21)28-19-13-18(26)22(12-16(19)24)34(31,32)29-23-27-9-10-33-23/h3-6,9-10,12-14,20-21,28H,7-8,11H2,1-2H3,(H,27,29)/t14-,20-,21-/m0/s1
InChIKeyUDTWJLNMIZTLDC-WVFSVQOHSA-N
XLogP5.55
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.06
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134438173) is 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(C)[C@H]1CC[C@H](c2ccccc2F)C[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is UDTWJLNMIZTLDC-WVFSVQOHSA-N. The full InChI is InChI=1S/C23H25ClF2N4O2S2/c1-30(2)21-8-7-14(15-5-3-4-6-17(15)25)11-20(21)28-19-13-18(26)22(12-16(19)24)34(31,32)29-23-27-9-10-33-23/h3-6,9-10,12-14,20-21,28H,7-8,11H2,1-2H3,(H,27,29)/t14-,20-,21-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 527.06 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(2-fluorophenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134438173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).