4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C17H24ClFN4O2S2 — CID 162073504

IUPAC4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](CN)CCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C17H24ClFN4O2S2/c1-12(11-20)5-3-2-4-6-21-15-10-14(19)16(9-13(15)18)27(24,25)23-17-22-7-8-26-17/h7-10,12,21H,2-6,11,20H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyZBKBRGCMTGRMDI-LBPRGKRZSA-N
MW434.99 g/mol
LogP4.30
Rot. Bonds11

About 4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 162073504) has the molecular formula C17H24ClFN4O2S2 and a molecular weight of 434.99 g/mol. Its IUPAC name is 4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID162073504
Molecular FormulaC17H24ClFN4O2S2
Molecular Weight434.99 g/mol
Exact Mass434.10
IUPAC Name4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESC[C@H](CN)CCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C17H24ClFN4O2S2/c1-12(11-20)5-3-2-4-6-21-15-10-14(19)16(9-13(15)18)27(24,25)23-17-22-7-8-26-17/h7-10,12,21H,2-6,11,20H2,1H3,(H,22,23)/t12-/m0/s1
InChIKeyZBKBRGCMTGRMDI-LBPRGKRZSA-N
XLogP4.30
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
5-chloro-2-fluoro-4-[5-(piperidin-3-ylmethylamino)pentylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134523080
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-[[(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
4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 158367208
5-chloro-4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586213
tert-butyl (2S)-2-[6-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfamoyl)anilino]hexanoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 162263618
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 4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 162073504) is 4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is C[C@H](CN)CCCCCNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is ZBKBRGCMTGRMDI-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24ClFN4O2S2/c1-12(11-20)5-3-2-4-6-21-15-10-14(19)16(9-13(15)18)27(24,25)23-17-22-7-8-26-17/h7-10,12,21H,2-6,11,20H2,1H3,(H,22,23)/t12-/m0/s1.
What are the key properties of 4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 434.99 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-7-amino-6-methylheptyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 162073504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).