4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C16H22BrFN6O2S2 — CID 129251802

IUPAC4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN(CCCCNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Br)C1(N)CC1
InChIInChI=1S/C16H22BrFN6O2S2/c1-24(16(19)4-5-16)7-3-2-6-20-13-9-12(18)14(8-11(13)17)28(25,26)23-15-21-10-22-27-15/h8-10,20H,2-7,19H2,1H3,(H,21,22,23)
InChIKeyUFESUJBJNBFFMD-UHFFFAOYSA-N
MW493.43 g/mol
LogP2.81
Rot. Bonds10

About 4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 129251802) has the molecular formula C16H22BrFN6O2S2 and a molecular weight of 493.43 g/mol. Its IUPAC name is 4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID129251802
Molecular FormulaC16H22BrFN6O2S2
Molecular Weight493.43 g/mol
Exact Mass492.04
IUPAC Name4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN(CCCCNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Br)C1(N)CC1
InChIInChI=1S/C16H22BrFN6O2S2/c1-24(16(19)4-5-16)7-3-2-6-20-13-9-12(18)14(8-11(13)17)28(25,26)23-15-21-10-22-27-15/h8-10,20H,2-7,19H2,1H3,(H,21,22,23)
InChIKeyUFESUJBJNBFFMD-UHFFFAOYSA-N
XLogP2.81
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-fluoro-4-[6-(3-hydroxyazetidin-3-yl)hexylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 152889703
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-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258459
4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129251826
4-[[2-[3-(ethylamino)propylamino]-4-fluorophenyl]methylamino]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 146450777
N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine
CID 170092607
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-piperidin-2-ylethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 134477090
2,6-difluoro-3-methyl-4-(methylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 155278638
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 130454787
2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid
CID 146629863

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 129251802) is 4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CN(CCCCNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Br)C1(N)CC1.
What is the InChIKey of 4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is UFESUJBJNBFFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN6O2S2/c1-24(16(19)4-5-16)7-3-2-6-20-13-9-12(18)14(8-11(13)17)28(25,26)23-15-21-10-22-27-15/h8-10,20H,2-7,19H2,1H3,(H,21,22,23).
What are the key properties of 4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 493.43 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-aminocyclopropyl)-methylamino]butylamino]-5-bromo-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 129251802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).