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

C19H26ClFN4O3S2 — CID 134459172

IUPAC5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(O)CN(C)[C@H]1CCCCC1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C19H26ClFN4O3S2/c1-12(26)11-25(2)17-6-4-3-5-15(17)23-16-10-14(21)18(9-13(16)20)30(27,28)24-19-22-7-8-29-19/h7-10,12,15,17,23,26H,3-6,11H2,1-2H3,(H,22,24)/t12?,15?,17-/m0/s1
InChIKeyYPRHKRSPBFVDPT-QOJXUVEWSA-N
MW477.03 g/mol
LogP3.77
Rot. Bonds8

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

5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134459172) has the molecular formula C19H26ClFN4O3S2 and a molecular weight of 477.03 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134459172
Molecular FormulaC19H26ClFN4O3S2
Molecular Weight477.03 g/mol
Exact Mass476.11
IUPAC Name5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(O)CN(C)[C@H]1CCCCC1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C19H26ClFN4O3S2/c1-12(26)11-25(2)17-6-4-3-5-15(17)23-16-10-14(21)18(9-13(16)20)30(27,28)24-19-22-7-8-29-19/h7-10,12,15,17,23,26H,3-6,11H2,1-2H3,(H,22,24)/t12?,15?,17-/m0/s1
InChIKeyYPRHKRSPBFVDPT-QOJXUVEWSA-N
XLogP3.77
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
CID 146472142
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134458839
5-chloro-4-[[(1S,2S,4S)-2-(dimethylamino)-4-fluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429841
5-chloro-4-[[(1R,2R)-2-(dimethylamino)-4,4-difluorocyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
CID 146472104
5-chloro-2-fluoro-4-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429547
5-chloro-4-[[(1R,3R,4R,6S)-4-(dimethylamino)-7,7-difluoro-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429675
5-chloro-2-fluoro-4-[[(1S,2S)-2-(4-fluoropiperidin-1-yl)cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438239
4-[[(1S,2S)-2-(6-azaspiro[2.5]octan-6-yl)cyclohexyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429630
trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine
CID 157073556
5-chloro-2-fluoro-4-[[(1S,2S)-2-morpholin-4-ylcyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438259
5-chloro-4-[[(1R,3R,4R,6S)-7,7-dichloro-4-(dimethylamino)-3-bicyclo[4.1.0]heptanyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
CID 146472180
5-bromo-4-[[(1S,2S)-2-(ethylamino)cyclohexyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438274

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134459172) is 5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC(O)CN(C)[C@H]1CCCCC1Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is YPRHKRSPBFVDPT-QOJXUVEWSA-N. The full InChI is InChI=1S/C19H26ClFN4O3S2/c1-12(26)11-25(2)17-6-4-3-5-15(17)23-16-10-14(21)18(9-13(16)20)30(27,28)24-19-22-7-8-29-19/h7-10,12,15,17,23,26H,3-6,11H2,1-2H3,(H,22,24)/t12?,15?,17-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 477.03 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[(2S)-2-[2-hydroxypropyl(methyl)amino]cyclohexyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134459172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).