4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide

C40H49N9O4S2 — CID 66909739

About 4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide

4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (PubChem CID 66909739) has the molecular formula C40H49N9O4S2 and a molecular weight of 784.03 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• PubChem CID: 66909739
• Molecular Formula: C40H49N9O4S2
• Molecular Weight: 784.03 g/mol
• Exact Mass: 783.33
• IUPAC Name: 4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide
• SMILES: CC(C)Nc1ccccc1CN1CCN(c2ccc3c(NS(=O)(=O)c4ccc(NC(CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)ncnc3c2)CC1
• InChI: InChI=1S/C40H49N9O4S2/c1-29(2)43-36-13-9-8-10-30(36)26-47-20-22-48(23-21-47)32-14-16-35-38(24-32)41-28-42-40(35)45-55(52,53)34-15-17-37(39(25-34)49(50)51)44-31(18-19-46(3)4)27-54-33-11-6-5-7-12-33/h5-17,24-25,28-29,31,43-44H,18-23,26-27H2,1-4H3,(H,41,42,45)
• InChIKey: SYRQHGGWUWUKLR-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 148.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.03
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The IUPAC name of 4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide (CID 66909739) is 4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is CC(C)Nc1ccccc1CN1CCN(c2ccc3c(NS(=O)(=O)c4ccc(NC(CCN(C)C)CSc5ccccc5)c([N+](=O)[O-])c4)ncnc3c2)CC1.

What is the InChIKey of 4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

The InChIKey is SYRQHGGWUWUKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N9O4S2/c1-29(2)43-36-13-9-8-10-30(36)26-47-20-22-48(23-21-47)32-14-16-35-38(24-32)41-28-42-40(35)45-55(52,53)34-15-17-37(39(25-34)49(50)51)44-31(18-19-46(3)4)27-54-33-11-6-5-7-12-33/h5-17,24-25,28-29,31,43-44H,18-23,26-27H2,1-4H3,(H,41,42,45).

What are the key properties of 4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide?

4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide has a molecular weight of 784.03 g/mol, XLogP of 7.01, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitro-N-[7-[4-[[2-(propan-2-ylamino)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]benzenesulfonamide is sourced from PubChem (CID 66909739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).