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

C20H27ClFN5O2S2 — CID 146572464

IUPAC5-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
SMILESC[C@@H]1C[C@H]2NC[C@@H]1[C@@H]2NCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C20H27ClFN5O2S2/c1-12-8-17-19(13(12)11-26-17)24-5-3-2-4-23-16-10-15(22)18(9-14(16)21)31(28,29)27-20-25-6-7-30-20/h6-7,9-10,12-13,17,19,23-24,26H,2-5,8,11H2,1H3,(H,25,27)/t12-,13+,17-,19+/m1/s1
InChIKeyRMQRQPCEXDWQHB-BXSJSEAGSA-N
MW488.05 g/mol
LogP3.51
Rot. Bonds10

About 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

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 (PubChem CID 146572464) has the molecular formula C20H27ClFN5O2S2 and a molecular weight of 488.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID146572464
Molecular FormulaC20H27ClFN5O2S2
Molecular Weight488.05 g/mol
Exact Mass487.13
IUPAC Name5-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
SMILESC[C@@H]1C[C@H]2NC[C@@H]1[C@@H]2NCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C20H27ClFN5O2S2/c1-12-8-17-19(13(12)11-26-17)24-5-3-2-4-23-16-10-15(22)18(9-14(16)21)31(28,29)27-20-25-6-7-30-20/h6-7,9-10,12-13,17,19,23-24,26H,2-5,8,11H2,1H3,(H,25,27)/t12-,13+,17-,19+/m1/s1
InChIKeyRMQRQPCEXDWQHB-BXSJSEAGSA-N
XLogP3.51
TPSA95.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 53.51
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-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251785
(2S,4S)-N-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 129257897
4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251791
4-[4-[2-aminoethyl(methyl)amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251761
5-chloro-2-fluoro-4-(2-pyrrolidin-2-ylethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 161424157
5-chloro-2-fluoro-4-[5-(piperidin-3-ylmethylamino)pentylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523080
4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 162073504
5-chloro-2-fluoro-4-[4-[[(2S,4S)-4-phenoxypyrrolidin-2-yl]methylamino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523374
4-[[(7S)-8-amino-7-hydroxyoctyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(7R)-8-amino-7-hydroxyoctyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159627078
5-chloro-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523234
4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523842
5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129243510

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@H]2NC[C@@H]1[C@@H]2NCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 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?
The InChIKey is RMQRQPCEXDWQHB-BXSJSEAGSA-N. The full InChI is InChI=1S/C20H27ClFN5O2S2/c1-12-8-17-19(13(12)11-26-17)24-5-3-2-4-23-16-10-15(22)18(9-14(16)21)31(28,29)27-20-25-6-7-30-20/h6-7,9-10,12-13,17,19,23-24,26H,2-5,8,11H2,1H3,(H,25,27)/t12-,13+,17-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.05 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146572464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).