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

C20H27FN4O2S2 — CID 134438236

IUPAC5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C1CC1
InChIInChI=1S/C20H27FN4O2S2/c1-2-22-16-5-3-4-6-17(16)24-18-12-15(21)19(11-14(18)13-7-8-13)29(26,27)25-20-23-9-10-28-20/h9-13,16-17,22,24H,2-8H2,1H3,(H,23,25)/t16-,17-/m0/s1
InChIKeyBYYLHQPBWRIYKO-IRXDYDNUSA-N
MW438.59 g/mol
LogP4.29
Rot. Bonds8

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

5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134438236) has the molecular formula C20H27FN4O2S2 and a molecular weight of 438.59 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134438236
Molecular FormulaC20H27FN4O2S2
Molecular Weight438.59 g/mol
Exact Mass438.16
IUPAC Name5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C1CC1
InChIInChI=1S/C20H27FN4O2S2/c1-2-22-16-5-3-4-6-17(16)24-18-12-15(21)19(11-14(18)13-7-8-13)29(26,27)25-20-23-9-10-28-20/h9-13,16-17,22,24H,2-8H2,1H3,(H,23,25)/t16-,17-/m0/s1
InChIKeyBYYLHQPBWRIYKO-IRXDYDNUSA-N
XLogP4.29
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134438236) is 5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is CCN[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1C1CC1.
What is the InChIKey of 5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is BYYLHQPBWRIYKO-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27FN4O2S2/c1-2-22-16-5-3-4-6-17(16)24-18-12-15(21)19(11-14(18)13-7-8-13)29(26,27)25-20-23-9-10-28-20/h9-13,16-17,22,24H,2-8H2,1H3,(H,23,25)/t16-,17-/m0/s1.
What are the key properties of 5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 438.59 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134438236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).