N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide

C58H63F3N10O4S2 — CID 158896931

IUPACN-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1ccc(C2Cc3cnc(NCCCN4CCCC4)nc3-c3ccccc32)cc1.O=S(=O)(Nc1ccc(C2Cc3cnc(NCCCN4CCCC4)nc3-c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C31H33N5O2S.C27H30F3N5O2S/c37-39(38,26-9-2-1-3-10-26)35-25-15-13-23(14-16-25)29-21-24-22-33-31(32-17-8-20-36-18-6-7-19-36)34-30(24)28-12-5-4-11-27(28)29;28-27(29,30)18-38(36,37)34-21-10-8-19(9-11-21)24-16-20-17-32-26(31-12-5-15-35-13-3-4-14-35)33-25(20)23-7-2-1-6-22(23)24/h1-5,9-16,22,29,35H,6-8,17-21H2,(H,32,33,34);1-2,6-11,17,24,34H,3-5,12-16,18H2,(H,31,32,33)
InChIKeyJEYJQQRBJGPXEL-UHFFFAOYSA-N
MW1085.34 g/mol
LogP10.56
Rot. Bonds18

About N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide

N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide (PubChem CID 158896931) has the molecular formula C58H63F3N10O4S2 and a molecular weight of 1085.34 g/mol. Its IUPAC name is N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide
PubChem CID158896931
Molecular FormulaC58H63F3N10O4S2
Molecular Weight1085.34 g/mol
Exact Mass1084.44
IUPAC NameN-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1ccc(C2Cc3cnc(NCCCN4CCCC4)nc3-c3ccccc32)cc1.O=S(=O)(Nc1ccc(C2Cc3cnc(NCCCN4CCCC4)nc3-c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C31H33N5O2S.C27H30F3N5O2S/c37-39(38,26-9-2-1-3-10-26)35-25-15-13-23(14-16-25)29-21-24-22-33-31(32-17-8-20-36-18-6-7-19-36)34-30(24)28-12-5-4-11-27(28)29;28-27(29,30)18-38(36,37)34-21-10-8-19(9-11-21)24-16-20-17-32-26(31-12-5-15-35-13-3-4-14-35)33-25(20)23-7-2-1-6-22(23)24/h1-5,9-16,22,29,35H,6-8,17-21H2,(H,32,33,34);1-2,6-11,17,24,34H,3-5,12-16,18H2,(H,31,32,33)
InChIKeyJEYJQQRBJGPXEL-UHFFFAOYSA-N
XLogP10.56
TPSA174.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.34
LogP ≤ 510.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide (CID 158896931) is N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)Nc1ccc(C2Cc3cnc(NCCCN4CCCC4)nc3-c3ccccc32)cc1.O=S(=O)(Nc1ccc(C2Cc3cnc(NCCCN4CCCC4)nc3-c3ccccc32)cc1)c1ccccc1.
What is the InChIKey of N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide?
The InChIKey is JEYJQQRBJGPXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2S.C27H30F3N5O2S/c37-39(38,26-9-2-1-3-10-26)35-25-15-13-23(14-16-25)29-21-24-22-33-31(32-17-8-20-36-18-6-7-19-36)34-30(24)28-12-5-4-11-27(28)29;28-27(29,30)18-38(36,37)34-21-10-8-19(9-11-21)24-16-20-17-32-26(31-12-5-15-35-13-3-4-14-35)33-25(20)23-7-2-1-6-22(23)24/h1-5,9-16,22,29,35H,6-8,17-21H2,(H,32,33,34);1-2,6-11,17,24,34H,3-5,12-16,18H2,(H,31,32,33).
What are the key properties of N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide?
N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide has a molecular weight of 1085.34 g/mol, XLogP of 10.56, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]benzenesulfonamide;2,2,2-trifluoro-N-[4-[2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 158896931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).