N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

C67H71N13O9S — CID 174930592

About N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (PubChem CID 174930592) has the molecular formula C67H71N13O9S and a molecular weight of 1234.45 g/mol. Its IUPAC name is N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
• PubChem CID: 174930592
• Molecular Formula: C67H71N13O9S
• Molecular Weight: 1234.45 g/mol
• Exact Mass: 1233.52
• IUPAC Name: N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
• SMILES: CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1.CCC1(c2ccc(N)cc2)CCC(=O)NC1=O.COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12.Cc1ccc2c(c1O)N[C@@H](O)[C@@H]1CC(/C=C/C(N)=O)=CN1C2=O
• InChI: InChI=1S/C21H19N3O3S.C17H19N5.C16H17N3O4.C13H16N2O2/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21;1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19;1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23;1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-13,24H,1-2H3,(H,22,23);5-7,11-12H,8H2,1-4H3;2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20);3-6H,2,7-8,14H2,1H3,(H,15,16,17)/b;;5-3+;/t;;11-,15-;/m..0./s1
• InChIKey: JNZDNZBSUKPXIQ-CKZVNASSSA-N
• XLogP: 9.38
• TPSA: 346.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1234.45
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?

The IUPAC name of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile (CID 174930592) is N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile.

What is the SMILES notation for N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?

The canonical SMILES for N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1.CCC1(c2ccc(N)cc2)CCC(=O)NC1=O.COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12.Cc1ccc2c(c1O)N[C@@H](O)[C@@H]1CC(/C=C/C(N)=O)=CN1C2=O.

What is the InChIKey of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?

The InChIKey is JNZDNZBSUKPXIQ-CKZVNASSSA-N. The full InChI is InChI=1S/C21H19N3O3S.C17H19N5.C16H17N3O4.C13H16N2O2/c1-27-20-13-14(24-28(2,25)26)11-12-19(20)23-21-15-7-3-5-9-17(15)22-18-10-6-4-8-16(18)21;1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19;1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23;1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-13,24H,1-2H3,(H,22,23);5-7,11-12H,8H2,1-4H3;2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20);3-6H,2,7-8,14H2,1H3,(H,15,16,17)/b;;5-3+;/t;;11-,15-;/m..0./s1.

What are the key properties of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile?

N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 1234.45 g/mol, XLogP of 9.38, 13 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(E)-3-[(6S,6aS)-4,6-dihydroxy-3-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]prop-2-enamide;3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione;2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 174930592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).