5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C17H22ClFN4O2S2 — CID 134477150

IUPAC5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCNC1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C17H22ClFN4O2S2/c1-20-12-4-2-11(3-5-12)10-22-15-9-14(19)16(8-13(15)18)27(24,25)23-17-21-6-7-26-17/h6-9,11-12,20,22H,2-5,10H2,1H3,(H,21,23)
InChIKeyREWJJTAIIGLWNV-UHFFFAOYSA-N
MW432.97 g/mol
LogP3.93
Rot. Bonds7

About 5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134477150) has the molecular formula C17H22ClFN4O2S2 and a molecular weight of 432.97 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134477150
Molecular FormulaC17H22ClFN4O2S2
Molecular Weight432.97 g/mol
Exact Mass432.09
IUPAC Name5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCNC1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIInChI=1S/C17H22ClFN4O2S2/c1-20-12-4-2-11(3-5-12)10-22-15-9-14(19)16(8-13(15)18)27(24,25)23-17-21-6-7-26-17/h6-9,11-12,20,22H,2-5,10H2,1H3,(H,21,23)
InChIKeyREWJJTAIIGLWNV-UHFFFAOYSA-N
XLogP3.93
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 163678723
5-chloro-2-fluoro-4-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477066
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134458839
4-[[(8S)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 118109061
4-[[(3aR,6aS)-2-[[(2S)-pyrrolidin-2-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134522463
5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 161424157
5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251785
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 145406397
5-chloro-2-fluoro-4-[5-(piperidin-3-ylmethylamino)pentylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523080
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;ethanamine
CID 145406396
4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251791
5-chloro-2-fluoro-4-[[3-(3-fluorophenyl)-2-(methylamino)propyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454779

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134477150) is 5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CNC1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1.
What is the InChIKey of 5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is REWJJTAIIGLWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN4O2S2/c1-20-12-4-2-11(3-5-12)10-22-15-9-14(19)16(8-13(15)18)27(24,25)23-17-21-6-7-26-17/h6-9,11-12,20,22H,2-5,10H2,1H3,(H,21,23).
What are the key properties of 5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 432.97 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[4-(methylamino)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134477150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).