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

C24H28ClFN4O2S2 — CID 134429586

IUPAC5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cccc([C@H]2CC[C@H](N(C)C)[C@@H](Nc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)C2)c1
InChIInChI=1S/C24H28ClFN4O2S2/c1-15-5-4-6-16(11-15)17-7-8-22(30(2)3)21(12-17)28-20-14-19(26)23(13-18(20)25)34(31,32)29-24-27-9-10-33-24/h4-6,9-11,13-14,17,21-22,28H,7-8,12H2,1-3H3,(H,27,29)/t17-,21-,22-/m0/s1
InChIKeyULZPYQMUDPWVCL-HSQYWUDLSA-N
MW523.10 g/mol
LogP5.72
Rot. Bonds7

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

5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134429586) has the molecular formula C24H28ClFN4O2S2 and a molecular weight of 523.10 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134429586
Molecular FormulaC24H28ClFN4O2S2
Molecular Weight523.10 g/mol
Exact Mass522.13
IUPAC Name5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCc1cccc([C@H]2CC[C@H](N(C)C)[C@@H](Nc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)C2)c1
InChIInChI=1S/C24H28ClFN4O2S2/c1-15-5-4-6-16(11-15)17-7-8-22(30(2)3)21(12-17)28-20-14-19(26)23(13-18(20)25)34(31,32)29-24-27-9-10-33-24/h4-6,9-11,13-14,17,21-22,28H,7-8,12H2,1-3H3,(H,27,29)/t17-,21-,22-/m0/s1
InChIKeyULZPYQMUDPWVCL-HSQYWUDLSA-N
XLogP5.72
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.10
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134429586) is 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(3-methylphenyl)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-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is Cc1cccc([C@H]2CC[C@H](N(C)C)[C@@H](Nc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)C2)c1.
What is the InChIKey of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ULZPYQMUDPWVCL-HSQYWUDLSA-N. The full InChI is InChI=1S/C24H28ClFN4O2S2/c1-15-5-4-6-16(11-15)17-7-8-22(30(2)3)21(12-17)28-20-14-19(26)23(13-18(20)25)34(31,32)29-24-27-9-10-33-24/h4-6,9-11,13-14,17,21-22,28H,7-8,12H2,1-3H3,(H,27,29)/t17-,21-,22-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-4-[[(1S,2S,5S)-2-(dimethylamino)-5-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 523.10 g/mol, XLogP of 5.72, 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-(3-methylphenyl)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134429586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).