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

C18H22F4N4O2S2 — CID 134429978

IUPAC4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C(F)(F)F
InChIInChI=1S/C18H22F4N4O2S2/c1-26(2)15-6-4-3-5-13(15)24-14-10-12(19)16(9-11(14)18(20,21)22)30(27,28)25-17-23-7-8-29-17/h7-10,13,15,24H,3-6H2,1-2H3,(H,23,25)/t13-,15-/m0/s1
InChIKeyBYTSYEPREZMPQG-ZFWWWQNUSA-N
MW466.53 g/mol
LogP4.39
Rot. Bonds6

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

4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide (PubChem CID 134429978) has the molecular formula C18H22F4N4O2S2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide
PubChem CID134429978
Molecular FormulaC18H22F4N4O2S2
Molecular Weight466.53 g/mol
Exact Mass466.11
IUPAC Name4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C(F)(F)F
InChIInChI=1S/C18H22F4N4O2S2/c1-26(2)15-6-4-3-5-13(15)24-14-10-12(19)16(9-11(14)18(20,21)22)30(27,28)25-17-23-7-8-29-17/h7-10,13,15,24H,3-6H2,1-2H3,(H,23,25)/t13-,15-/m0/s1
InChIKeyBYTSYEPREZMPQG-ZFWWWQNUSA-N
XLogP4.39
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide (CID 134429978) is 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide is CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C(F)(F)F.
What is the InChIKey of 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BYTSYEPREZMPQG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H22F4N4O2S2/c1-26(2)15-6-4-3-5-13(15)24-14-10-12(19)16(9-11(14)18(20,21)22)30(27,28)25-17-23-7-8-29-17/h7-10,13,15,24H,3-6H2,1-2H3,(H,23,25)/t13-,15-/m0/s1.
What are the key properties of 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide?
4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide has a molecular weight of 466.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)-5-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134429978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).