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

C21H29FN4O2S2 — CID 134438081

IUPAC5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C1CCC1
InChIInChI=1S/C21H29FN4O2S2/c1-26(2)19-9-4-3-8-17(19)24-18-13-16(22)20(12-15(18)14-6-5-7-14)30(27,28)25-21-23-10-11-29-21/h10-14,17,19,24H,3-9H2,1-2H3,(H,23,25)/t17-,19-/m0/s1
InChIKeyZNYSSVUPECIXIL-HKUYNNGSSA-N
MW452.62 g/mol
LogP4.64
Rot. Bonds7

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

5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134438081) has the molecular formula C21H29FN4O2S2 and a molecular weight of 452.62 g/mol. Its IUPAC name is 5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134438081
Molecular FormulaC21H29FN4O2S2
Molecular Weight452.62 g/mol
Exact Mass452.17
IUPAC Name5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C1CCC1
InChIInChI=1S/C21H29FN4O2S2/c1-26(2)19-9-4-3-8-17(19)24-18-13-16(22)20(12-15(18)14-6-5-7-14)30(27,28)25-21-23-10-11-29-21/h10-14,17,19,24H,3-9H2,1-2H3,(H,23,25)/t17-,19-/m0/s1
InChIKeyZNYSSVUPECIXIL-HKUYNNGSSA-N
XLogP4.64
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134438081) is 5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CN(C)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C1CCC1.
What is the InChIKey of 5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ZNYSSVUPECIXIL-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H29FN4O2S2/c1-26(2)19-9-4-3-8-17(19)24-18-13-16(22)20(12-15(18)14-6-5-7-14)30(27,28)25-21-23-10-11-29-21/h10-14,17,19,24H,3-9H2,1-2H3,(H,23,25)/t17-,19-/m0/s1.
What are the key properties of 5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 452.62 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134438081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).