N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide

C42H46N6O5S3 — CID 46842952

About N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide

N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide (PubChem CID 46842952) has the molecular formula C42H46N6O5S3 and a molecular weight of 811.07 g/mol. Its IUPAC name is N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide
• PubChem CID: 46842952
• Molecular Formula: C42H46N6O5S3
• Molecular Weight: 811.07 g/mol
• Exact Mass: 810.27
• IUPAC Name: N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1sc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC=C(c4ccccc4)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C42H46N6O5S3/c1-45(2)24-22-35(31-54-37-16-10-5-11-17-37)43-42-39(48(50)51)30-40(55-42)56(52,53)44-41(49)34-18-20-36(21-19-34)47-28-26-46(27-29-47)25-23-38(32-12-6-3-7-13-32)33-14-8-4-9-15-33/h3-21,23,30,35,43H,22,24-29,31H2,1-2H3,(H,44,49)/t35-/m1/s1
• InChIKey: QLOVRKDYNJCKSX-PGUFJCEWSA-N
• XLogP: 7.55
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.07
LogP ≤ 5	7.55
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-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide?

The IUPAC name of N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide (CID 46842952) is N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide?

The canonical SMILES for N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide is CN(C)CC[C@H](CSc1ccccc1)Nc1sc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC=C(c4ccccc4)c4ccccc4)CC3)cc2)cc1[N+](=O)[O-].

What is the InChIKey of N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide?

The InChIKey is QLOVRKDYNJCKSX-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H46N6O5S3/c1-45(2)24-22-35(31-54-37-16-10-5-11-17-37)43-42-39(48(50)51)30-40(55-42)56(52,53)44-41(49)34-18-20-36(21-19-34)47-28-26-46(27-29-47)25-23-38(32-12-6-3-7-13-32)33-14-8-4-9-15-33/h3-21,23,30,35,43H,22,24-29,31H2,1-2H3,(H,44,49)/t35-/m1/s1.

What are the key properties of N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide?

N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide has a molecular weight of 811.07 g/mol, XLogP of 7.55, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-nitrothiophen-2-yl]sulfonyl-4-[4-(3,3-diphenylprop-2-enyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 46842952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).