N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane

C50H45F2N17O4S4 — CID 157108679

IUPACN-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane
SMILESO=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1.S.S.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(F)n2nc1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2nccn2nc1-c1ccccc1
InChIInChI=1S/C19H15FN8.C19H16N8.C12H10FNO4S2.2H2S/c1-11(26-19-17(22-2)18(21)24-10-25-19)13-8-15-23-9-14(20)28(15)27-16(13)12-6-4-3-5-7-12;1-12(25-19-17(21-2)18(20)23-11-24-19)14-10-15-22-8-9-27(15)26-16(14)13-6-4-3-5-7-13;13-14(19(15,16)11-7-3-1-4-8-11)20(17,18)12-9-5-2-6-10-12;;/h3-11H,1H3,(H3,21,24,25,26);3-12H,1H3,(H3,20,23,24,25);1-10H;2*1H2/t11-;12-;;;/m00.../s1
InChIKeyAGPDKKULHNMUFP-IJDVXBISSA-N
MW1114.29 g/mol
LogP9.30
Rot. Bonds12

About N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane

N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane (PubChem CID 157108679) has the molecular formula C50H45F2N17O4S4 and a molecular weight of 1114.29 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane
PubChem CID157108679
Molecular FormulaC50H45F2N17O4S4
Molecular Weight1114.29 g/mol
Exact Mass1113.27
IUPAC NameN-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane
SMILESO=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1.S.S.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(F)n2nc1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2nccn2nc1-c1ccccc1
InChIInChI=1S/C19H15FN8.C19H16N8.C12H10FNO4S2.2H2S/c1-11(26-19-17(22-2)18(21)24-10-25-19)13-8-15-23-9-14(20)28(15)27-16(13)12-6-4-3-5-7-12;1-12(25-19-17(21-2)18(20)23-11-24-19)14-10-15-22-8-9-27(15)26-16(14)13-6-4-3-5-7-13;13-14(19(15,16)11-7-3-1-4-8-11)20(17,18)12-9-5-2-6-10-12;;/h3-11H,1H3,(H3,21,24,25,26);3-12H,1H3,(H3,20,23,24,25);1-10H;2*1H2/t11-;12-;;;/m00.../s1
InChIKeyAGPDKKULHNMUFP-IJDVXBISSA-N
XLogP9.30
TPSA268.28 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.29
LogP ≤ 59.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 57343972
N-[1-[8-(2-chlorophenyl)-9-(1-methylpyrazol-3-yl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156304
N-methyl-4-[4-(pyridin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]benzenesulfonamide
CID 118711863
3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-methylbenzenesulfonamide
CID 155530501
N-{3-[7-(1-{1-[(1-methyl-1H-pyrazol-3-yl)sulfonyl]piperidin-4-yl}-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]phenyl}-N'-(2,2,2-trifluoroethyl)urea
CID 57387663
N-[3-(7-{1-[1-(Benzylsulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57387666
N-[3-(2,4-difluorophenyl)-5-[6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]benzenesulfonamide
CID 89501190
2,4-difluoro-N-[6-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]benzenesulfonamide
CID 118249309
US10294229, Example 210
CID 135185345
US10294229, Example 211
CID 135185363
N-[[3-fluoro-5-[2-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenyl]methyl]methanesulfonamide
CID 137040566
US11472791, Example 254
CID 155688508

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane?
The IUPAC name of N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane (CID 157108679) is N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane.
What is the SMILES notation for N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane?
The canonical SMILES for N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane is O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1.S.S.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2ncc(F)n2nc1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1N[C@@H](C)c1cc2nccn2nc1-c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane?
The InChIKey is AGPDKKULHNMUFP-IJDVXBISSA-N. The full InChI is InChI=1S/C19H15FN8.C19H16N8.C12H10FNO4S2.2H2S/c1-11(26-19-17(22-2)18(21)24-10-25-19)13-8-15-23-9-14(20)28(15)27-16(13)12-6-4-3-5-7-12;1-12(25-19-17(21-2)18(20)23-11-24-19)14-10-15-22-8-9-27(15)26-16(14)13-6-4-3-5-7-13;13-14(19(15,16)11-7-3-1-4-8-11)20(17,18)12-9-5-2-6-10-12;;/h3-11H,1H3,(H3,21,24,25,26);3-12H,1H3,(H3,20,23,24,25);1-10H;2*1H2/t11-;12-;;;/m00.../s1.
What are the key properties of N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane?
N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane has a molecular weight of 1114.29 g/mol, XLogP of 9.30, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-fluorobenzenesulfonamide;4-N-[(1S)-1-(3-fluoro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;5-isocyano-4-N-[(1S)-1-(6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]pyrimidine-4,6-diamine;sulfane is sourced from PubChem (CID 157108679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).