4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C41H47ClN6O6S2 — CID 25138718

IUPAC4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCOC4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C41H47ClN6O6S2/c1-45(2)20-18-34(29-55-36-6-4-3-5-7-36)43-39-17-16-37(26-40(39)48(50)51)56(52,53)44-41(49)31-10-14-35(15-11-31)47-23-21-46(22-24-47)27-32-28-54-25-19-38(32)30-8-12-33(42)13-9-30/h3-17,26,34,43H,18-25,27-29H2,1-2H3,(H,44,49)/t34-/m1/s1
InChIKeyCGRQZLLZTBOPHS-UUWRZZSWSA-N
MW819.45 g/mol
LogP6.89
Rot. Bonds16

About 4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 25138718) has the molecular formula C41H47ClN6O6S2 and a molecular weight of 819.45 g/mol. Its IUPAC name is 4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID25138718
Molecular FormulaC41H47ClN6O6S2
Molecular Weight819.45 g/mol
Exact Mass818.27
IUPAC Name4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCOC4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C41H47ClN6O6S2/c1-45(2)20-18-34(29-55-36-6-4-3-5-7-36)43-39-17-16-37(26-40(39)48(50)51)56(52,53)44-41(49)31-10-14-35(15-11-31)47-23-21-46(22-24-47)27-32-28-54-25-19-38(32)30-8-12-33(42)13-9-30/h3-17,26,34,43H,18-25,27-29H2,1-2H3,(H,44,49)/t34-/m1/s1
InChIKeyCGRQZLLZTBOPHS-UUWRZZSWSA-N
XLogP6.89
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.45
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 25138718) is 4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCOC4)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is CGRQZLLZTBOPHS-UUWRZZSWSA-N. The full InChI is InChI=1S/C41H47ClN6O6S2/c1-45(2)20-18-34(29-55-36-6-4-3-5-7-36)43-39-17-16-37(26-40(39)48(50)51)56(52,53)44-41(49)31-10-14-35(15-11-31)47-23-21-46(22-24-47)27-32-28-54-25-19-38(32)30-8-12-33(42)13-9-30/h3-17,26,34,43H,18-25,27-29H2,1-2H3,(H,44,49)/t34-/m1/s1.
What are the key properties of 4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 819.45 g/mol, XLogP of 6.89, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyran-5-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 25138718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).