4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C18H25ClFN5O2S2 — CID 134523842

IUPAC4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN[C@@H]1CCCN(CCCCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIInChI=1S/C18H25ClFN5O2S2/c19-14-10-17(29(26,27)24-18-23-6-9-28-18)15(20)11-16(14)22-5-1-2-7-25-8-3-4-13(21)12-25/h6,9-11,13,22H,1-5,7-8,12,21H2,(H,23,24)/t13-/m1/s1
InChIKeyGUIILEOCFFZAFY-CYBMUJFWSA-N
MW462.02 g/mol
LogP3.35
Rot. Bonds9

About 4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134523842) has the molecular formula C18H25ClFN5O2S2 and a molecular weight of 462.02 g/mol. Its IUPAC name is 4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134523842
Molecular FormulaC18H25ClFN5O2S2
Molecular Weight462.02 g/mol
Exact Mass461.11
IUPAC Name4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN[C@@H]1CCCN(CCCCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIInChI=1S/C18H25ClFN5O2S2/c19-14-10-17(29(26,27)24-18-23-6-9-28-18)15(20)11-16(14)22-5-1-2-7-25-8-3-4-13(21)12-25/h6,9-11,13,22H,1-5,7-8,12,21H2,(H,23,24)/t13-/m1/s1
InChIKeyGUIILEOCFFZAFY-CYBMUJFWSA-N
XLogP3.35
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.35
H-Bond Donors ≤ 53
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-4-[4-(1,4-diazepan-1-yl)butylamino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523234
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
5-chloro-2-fluoro-4-[4-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251785
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-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
5-chloro-2-fluoro-4-[(4-iminocyclohexyl)methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 163678723
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-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 162073504
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-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134477066

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134523842) is 4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is N[C@@H]1CCCN(CCCCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.
What is the InChIKey of 4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is GUIILEOCFFZAFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25ClFN5O2S2/c19-14-10-17(29(26,27)24-18-23-6-9-28-18)15(20)11-16(14)22-5-1-2-7-25-8-3-4-13(21)12-25/h6,9-11,13,22H,1-5,7-8,12,21H2,(H,23,24)/t13-/m1/s1.
What are the key properties of 4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 462.02 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-3-aminopiperidin-1-yl]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134523842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).