5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C19H27ClFN5O3S2 — CID 129243510

IUPAC5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC1(O)CNCCN(CCCCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIInChI=1S/C19H27ClFN5O3S2/c1-19(27)12-22-5-8-26(13-19)7-3-2-4-23-16-11-15(21)17(10-14(16)20)31(28,29)25-18-24-6-9-30-18/h6,9-11,22-23,27H,2-5,7-8,12-13H2,1H3,(H,24,25)
InChIKeyPCIDHPKHKHVVLJ-UHFFFAOYSA-N
MW492.04 g/mol
LogP2.58
Rot. Bonds9

About 5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 129243510) has the molecular formula C19H27ClFN5O3S2 and a molecular weight of 492.04 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID129243510
Molecular FormulaC19H27ClFN5O3S2
Molecular Weight492.04 g/mol
Exact Mass491.12
IUPAC Name5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC1(O)CNCCN(CCCCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
InChIInChI=1S/C19H27ClFN5O3S2/c1-19(27)12-22-5-8-26(13-19)7-3-2-4-23-16-11-15(21)17(10-14(16)20)31(28,29)25-18-24-6-9-30-18/h6,9-11,22-23,27H,2-5,7-8,12-13H2,1H3,(H,24,25)
InChIKeyPCIDHPKHKHVVLJ-UHFFFAOYSA-N
XLogP2.58
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.04
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
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-[[(3S)-pyrrolidin-3-yl]amino]butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251785
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
tert-butyl 2-[4-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]butylcarbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 134523336
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-[[(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
tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 162263618

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 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) is 5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC1(O)CNCCN(CCCCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1.
What is the InChIKey of 5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is PCIDHPKHKHVVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN5O3S2/c1-19(27)12-22-5-8-26(13-19)7-3-2-4-23-16-11-15(21)17(10-14(16)20)31(28,29)25-18-24-6-9-30-18/h6,9-11,22-23,27H,2-5,7-8,12-13H2,1H3,(H,24,25).
What are the key properties of 5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 492.04 g/mol, XLogP of 2.58, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[4-(6-hydroxy-6-methyl-1,4-diazepan-1-yl)butylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 129243510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).