N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate

C62H66F9N9O15S3 — CID 158432518

IUPACN-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate
SMILESCN([C@@H]1CCCOC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.CN([C@H]1COCC(N2c3ccccc3CCc3cncnc32)[C@@H]1O)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.O.O=S(=O)(N[C@H]1COCC(N2c3ccccc3CCc3cncnc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H25F3N4O5S.C24H23F3N4O5S.C13H16F3NO4S.H2O/c1-31(38(34,35)19-10-8-18(9-11-19)37-25(26,27)28)21-13-36-14-22(23(21)33)32-20-5-3-2-4-16(20)6-7-17-12-29-15-30-24(17)32;25-24(26,27)36-17-7-9-18(10-8-17)37(33,34)30-19-12-35-13-21(22(19)32)31-20-4-2-1-3-15(20)5-6-16-11-28-14-29-23(16)31;1-17(10-3-2-8-20-9-10)22(18,19)12-6-4-11(5-7-12)21-13(14,15)16;/h2-5,8-12,15,21-23,33H,6-7,13-14H2,1H3;1-4,7-11,14,19,21-22,30,32H,5-6,12-13H2;4-7,10H,2-3,8-9H2,1H3;1H2/t21-,22?,23+;19-,21?,22+;10-;/m001./s1
InChIKeyZPPOUESXGHEEKT-ANVROXLHSA-N
MW1444.44 g/mol
LogP7.34
Rot. Bonds14

About N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate

N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate (PubChem CID 158432518) has the molecular formula C62H66F9N9O15S3 and a molecular weight of 1444.44 g/mol. Its IUPAC name is N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate.

Molecular Properties

Compound NameN-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate
PubChem CID158432518
Molecular FormulaC62H66F9N9O15S3
Molecular Weight1444.44 g/mol
Exact Mass1443.37
IUPAC NameN-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate
SMILESCN([C@@H]1CCCOC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.CN([C@H]1COCC(N2c3ccccc3CCc3cncnc32)[C@@H]1O)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.O.O=S(=O)(N[C@H]1COCC(N2c3ccccc3CCc3cncnc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H25F3N4O5S.C24H23F3N4O5S.C13H16F3NO4S.H2O/c1-31(38(34,35)19-10-8-18(9-11-19)37-25(26,27)28)21-13-36-14-22(23(21)33)32-20-5-3-2-4-16(20)6-7-17-12-29-15-30-24(17)32;25-24(26,27)36-17-7-9-18(10-8-17)37(33,34)30-19-12-35-13-21(22(19)32)31-20-4-2-1-3-15(20)5-6-16-11-28-14-29-23(16)31;1-17(10-3-2-8-20-9-10)22(18,19)12-6-4-11(5-7-12)21-13(14,15)16;/h2-5,8-12,15,21-23,33H,6-7,13-14H2,1H3;1-4,7-11,14,19,21-22,30,32H,5-6,12-13H2;4-7,10H,2-3,8-9H2,1H3;1H2/t21-,22?,23+;19-,21?,22+;10-;/m001./s1
InChIKeyZPPOUESXGHEEKT-ANVROXLHSA-N
XLogP7.34
TPSA306.31 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001444.44
LogP ≤ 57.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate?
The IUPAC name of N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate (CID 158432518) is N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate.
What is the SMILES notation for N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate?
The canonical SMILES for N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate is CN([C@@H]1CCCOC1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.CN([C@H]1COCC(N2c3ccccc3CCc3cncnc32)[C@@H]1O)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.O.O=S(=O)(N[C@H]1COCC(N2c3ccccc3CCc3cncnc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate?
The InChIKey is ZPPOUESXGHEEKT-ANVROXLHSA-N. The full InChI is InChI=1S/C25H25F3N4O5S.C24H23F3N4O5S.C13H16F3NO4S.H2O/c1-31(38(34,35)19-10-8-18(9-11-19)37-25(26,27)28)21-13-36-14-22(23(21)33)32-20-5-3-2-4-16(20)6-7-17-12-29-15-30-24(17)32;25-24(26,27)36-17-7-9-18(10-8-17)37(33,34)30-19-12-35-13-21(22(19)32)31-20-4-2-1-3-15(20)5-6-16-11-28-14-29-23(16)31;1-17(10-3-2-8-20-9-10)22(18,19)12-6-4-11(5-7-12)21-13(14,15)16;/h2-5,8-12,15,21-23,33H,6-7,13-14H2,1H3;1-4,7-11,14,19,21-22,30,32H,5-6,12-13H2;4-7,10H,2-3,8-9H2,1H3;1H2/t21-,22?,23+;19-,21?,22+;10-;/m001./s1.
What are the key properties of N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate?
N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate has a molecular weight of 1444.44 g/mol, XLogP of 7.34, 14 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;N-[(3S,4S)-5-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-methyl-N-[(3R)-oxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;hydrate is sourced from PubChem (CID 158432518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).