N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

C44H49ClN8O4S2 — CID 66909507

About N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide

N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (PubChem CID 66909507) has the molecular formula C44H49ClN8O4S2 and a molecular weight of 853.52 g/mol. Its IUPAC name is N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• PubChem CID: 66909507
• Molecular Formula: C44H49ClN8O4S2
• Molecular Weight: 853.52 g/mol
• Exact Mass: 852.30
• IUPAC Name: N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5(C)CC(Cl)=CC=C5c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-]
• InChI: InChI=1S/C44H49ClN8O4S2/c1-44(28-33(45)14-18-39(44)32-10-6-4-7-11-32)30-51-22-24-52(25-23-51)35-15-17-38-41(26-35)46-31-47-43(38)49-59(56,57)37-16-19-40(42(27-37)53(54)55)48-34(20-21-50(2)3)29-58-36-12-8-5-9-13-36/h4-19,26-27,31,34,48H,20-25,28-30H2,1-3H3,(H,46,47,49)/t34-,44?/m1/s1
• InChIKey: HTJBKOGGSRWHLU-RDBYUOFBSA-N
• XLogP: 8.60
• TPSA: 136.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.52
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The IUPAC name of N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide (CID 66909507) is N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide.

What is the SMILES notation for N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The canonical SMILES for N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5(C)CC(Cl)=CC=C5c5ccccc5)CC4)ccc23)cc1[N+](=O)[O-].

What is the InChIKey of N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

The InChIKey is HTJBKOGGSRWHLU-RDBYUOFBSA-N. The full InChI is InChI=1S/C44H49ClN8O4S2/c1-44(28-33(45)14-18-39(44)32-10-6-4-7-11-32)30-51-22-24-52(25-23-51)35-15-17-38-41(26-35)46-31-47-43(38)49-59(56,57)37-16-19-40(42(27-37)53(54)55)48-34(20-21-50(2)3)29-58-36-12-8-5-9-13-36/h4-19,26-27,31,34,48H,20-25,28-30H2,1-3H3,(H,46,47,49)/t34-,44?/m1/s1.

What are the key properties of N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide?

N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide has a molecular weight of 853.52 g/mol, XLogP of 8.60, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[4-[(5-chloro-1-methyl-2-phenylcyclohexa-2,4-dien-1-yl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 66909507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).