5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide

C19H25ClF2N4O3S2 — CID 149461212

IUPAC5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCCCCCC[C@H]2C[C@@H](O)CN2)cc1F
InChIInChI=1S/C19H25ClF2N4O3S2/c20-14-8-17(31(28,29)26-19-25-11-18(22)30-19)15(21)9-16(14)23-6-4-2-1-3-5-12-7-13(27)10-24-12/h8-9,11-13,23-24,27H,1-7,10H2,(H,25,26)/t12-,13+/m0/s1
InChIKeyYZNWBPIVWWVILG-QWHCGFSZSA-N
MW495.02 g/mol
LogP3.96
Rot. Bonds11

About 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide

5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide (PubChem CID 149461212) has the molecular formula C19H25ClF2N4O3S2 and a molecular weight of 495.02 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide
PubChem CID149461212
Molecular FormulaC19H25ClF2N4O3S2
Molecular Weight495.02 g/mol
Exact Mass494.10
IUPAC Name5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide
SMILESO=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCCCCCC[C@H]2C[C@@H](O)CN2)cc1F
InChIInChI=1S/C19H25ClF2N4O3S2/c20-14-8-17(31(28,29)26-19-25-11-18(22)30-19)15(21)9-16(14)23-6-4-2-1-3-5-12-7-13(27)10-24-12/h8-9,11-13,23-24,27H,1-7,10H2,(H,25,26)/t12-,13+/m0/s1
InChIKeyYZNWBPIVWWVILG-QWHCGFSZSA-N
XLogP3.96
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[4-[[(2S,4S)-4-hydroxypyrrolidin-2-yl]methylamino]butylamino]benzenesulfonamide
CID 129243452
5-chloro-4-[4-(cyclopentylamino)butylamino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 145336079
4-[4-[3-(aminomethyl)-3-hydroxyazetidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 129243488
4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129251826
4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 158367208
5-chloro-2-fluoro-4-[4-(hydroxyamino)butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258417
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[[2-(methylamino)-3-(1-methylcyclopropyl)propyl]amino]benzenesulfonamide
CID 130454790
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(propan-2-ylamino)hexylamino]benzenesulfonamide
CID 130454876
5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523374
5-chloro-2-fluoro-4-[4-[[(1R,4R,5R,7S)-5-methyl-2-azabicyclo[2.2.1]heptan-7-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 146572464
5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454856
5-chloro-2-fluoro-4-(2-piperidin-2-ylethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 134477090

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide (CID 149461212) is 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide is O=S(=O)(Nc1ncc(F)s1)c1cc(Cl)c(NCCCCCC[C@H]2C[C@@H](O)CN2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide?
The InChIKey is YZNWBPIVWWVILG-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H25ClF2N4O3S2/c20-14-8-17(31(28,29)26-19-25-11-18(22)30-19)15(21)9-16(14)23-6-4-2-1-3-5-12-7-13(27)10-24-12/h8-9,11-13,23-24,27H,1-7,10H2,(H,25,26)/t12-,13+/m0/s1.
What are the key properties of 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide?
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide has a molecular weight of 495.02 g/mol, XLogP of 3.96, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[6-[(2S,4R)-4-hydroxypyrrolidin-2-yl]hexylamino]benzenesulfonamide is sourced from PubChem (CID 149461212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).