N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide

C44H47F2N9O5S2 — CID 123704314

IUPACN-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NCCCCCC(O)c3nc(N)cnc3-c3ccc(-c4ccccc4S(=O)(=O)NC4CCC(N)CC4)cc3F)cc2F)cn1
InChIInChI=1S/C44H47F2N9O5S2/c45-35-22-27(13-19-33(35)37-24-51-41(48)25-50-37)31-8-3-5-11-39(31)61(57,58)53-21-7-1-2-10-38(56)44-43(52-26-42(49)54-44)34-20-14-28(23-36(34)46)32-9-4-6-12-40(32)62(59,60)55-30-17-15-29(47)16-18-30/h3-6,8-9,11-14,19-20,22-26,29-30,38,53,55-56H,1-2,7,10,15-18,21,47H2,(H2,48,51)(H2,49,54)
InChIKeyPCEBDWAHLYJRFR-UHFFFAOYSA-N
MW884.05 g/mol
LogP6.50
Rot. Bonds16

About N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide

N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide (PubChem CID 123704314) has the molecular formula C44H47F2N9O5S2 and a molecular weight of 884.05 g/mol. Its IUPAC name is N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide
PubChem CID123704314
Molecular FormulaC44H47F2N9O5S2
Molecular Weight884.05 g/mol
Exact Mass883.31
IUPAC NameN-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide
SMILESNc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NCCCCCC(O)c3nc(N)cnc3-c3ccc(-c4ccccc4S(=O)(=O)NC4CCC(N)CC4)cc3F)cc2F)cn1
InChIInChI=1S/C44H47F2N9O5S2/c45-35-22-27(13-19-33(35)37-24-51-41(48)25-50-37)31-8-3-5-11-39(31)61(57,58)53-21-7-1-2-10-38(56)44-43(52-26-42(49)54-44)34-20-14-28(23-36(34)46)32-9-4-6-12-40(32)62(59,60)55-30-17-15-29(47)16-18-30/h3-6,8-9,11-14,19-20,22-26,29-30,38,53,55-56H,1-2,7,10,15-18,21,47H2,(H2,48,51)(H2,49,54)
InChIKeyPCEBDWAHLYJRFR-UHFFFAOYSA-N
XLogP6.50
TPSA242.19 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500884.05
LogP ≤ 56.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide?
The IUPAC name of N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide (CID 123704314) is N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide?
The canonical SMILES for N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide is Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NCCCCCC(O)c3nc(N)cnc3-c3ccc(-c4ccccc4S(=O)(=O)NC4CCC(N)CC4)cc3F)cc2F)cn1.
What is the InChIKey of N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide?
The InChIKey is PCEBDWAHLYJRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F2N9O5S2/c45-35-22-27(13-19-33(35)37-24-51-41(48)25-50-37)31-8-3-5-11-39(31)61(57,58)53-21-7-1-2-10-38(56)44-43(52-26-42(49)54-44)34-20-14-28(23-36(34)46)32-9-4-6-12-40(32)62(59,60)55-30-17-15-29(47)16-18-30/h3-6,8-9,11-14,19-20,22-26,29-30,38,53,55-56H,1-2,7,10,15-18,21,47H2,(H2,48,51)(H2,49,54).
What are the key properties of N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide?
N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide has a molecular weight of 884.05 g/mol, XLogP of 6.50, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-amino-3-[4-[2-[(4-aminocyclohexyl)sulfamoyl]phenyl]-2-fluorophenyl]pyrazin-2-yl]-6-hydroxyhexyl]-2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 123704314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).