N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C41H34N6O9S — CID 87148640

About N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 87148640) has the molecular formula C41H34N6O9S and a molecular weight of 786.82 g/mol. Its IUPAC name is N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• PubChem CID: 87148640
• Molecular Formula: C41H34N6O9S
• Molecular Weight: 786.82 g/mol
• Exact Mass: 786.21
• IUPAC Name: N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1.COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
• InChI: InChI=1S/C21H19N3O3S.C20H15N3O6/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;1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-13,24H,1-2H3,(H,22,23);3-7,26H,2,8-9H2,1H3/t;20-/m.0/s1
• InChIKey: YBBCVJCXMQQQOA-ICZAGBKOSA-N
• XLogP: 6.50
• TPSA: 204.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.82
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The IUPAC name of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 87148640) is N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

What is the SMILES notation for N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The canonical SMILES for N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1.COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12.

What is the InChIKey of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The InChIKey is YBBCVJCXMQQQOA-ICZAGBKOSA-N. The full InChI is InChI=1S/C21H19N3O3S.C20H15N3O6/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;1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-13,24H,1-2H3,(H,22,23);3-7,26H,2,8-9H2,1H3/t;20-/m.0/s1.

What are the key properties of N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 786.82 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(acridin-9-ylamino)-3-methoxyphenyl]methanesulfonamide;(19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 87148640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).