4-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C41H47ClN6O5S2 — CID 25139493

IUPAC4-[4-[[2-(4-chlorophenyl)cyclopenten-1-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)CCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C41H47ClN6O5S2/c1-45(2)22-21-34(29-54-36-8-4-3-5-9-36)43-39-20-19-37(27-40(39)48(50)51)55(52,53)44-41(49)31-13-17-35(18-14-31)47-25-23-46(24-26-47)28-32-7-6-10-38(32)30-11-15-33(42)16-12-30/h3-5,8-9,11-20,27,34,43H,6-7,10,21-26,28-29H2,1-2H3,(H,44,49)/t34-/m1/s1
InChIKeyXHJJDOWOWIVDLG-UUWRZZSWSA-N
MW803.45 g/mol
LogP7.65
Rot. Bonds16

About 4-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 25139493) has the molecular formula C41H47ClN6O5S2 and a molecular weight of 803.45 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID25139493
Molecular FormulaC41H47ClN6O5S2
Molecular Weight803.45 g/mol
Exact Mass802.27
IUPAC Name4-[4-[[2-(4-chlorophenyl)cyclopenten-1-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)CCC4)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C41H47ClN6O5S2/c1-45(2)22-21-34(29-54-36-8-4-3-5-9-36)43-39-20-19-37(27-40(39)48(50)51)55(52,53)44-41(49)31-13-17-35(18-14-31)47-25-23-46(24-26-47)28-32-7-6-10-38(32)30-11-15-33(42)16-12-30/h3-5,8-9,11-20,27,34,43H,6-7,10,21-26,28-29H2,1-2H3,(H,44,49)/t34-/m1/s1
InChIKeyXHJJDOWOWIVDLG-UUWRZZSWSA-N
XLogP7.65
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.45
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 25139493) is 4-[4-[[2-(4-chlorophenyl)cyclopenten-1-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-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)cyclopenten-1-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)CCC4)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is XHJJDOWOWIVDLG-UUWRZZSWSA-N. The full InChI is InChI=1S/C41H47ClN6O5S2/c1-45(2)22-21-34(29-54-36-8-4-3-5-9-36)43-39-20-19-37(27-40(39)48(50)51)55(52,53)44-41(49)31-13-17-35(18-14-31)47-25-23-46(24-26-47)28-32-7-6-10-38(32)30-11-15-33(42)16-12-30/h3-5,8-9,11-20,27,34,43H,6-7,10,21-26,28-29H2,1-2H3,(H,44,49)/t34-/m1/s1.
What are the key properties of 4-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
4-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 803.45 g/mol, XLogP of 7.65, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 25139493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).