4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide

C53H58N6O8S2 — CID 123385933

IUPAC4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2Cc2cccc(N3CCN(C(=O)c4cccc(S(=O)(=O)Nc5ccc(C(C)(C)C)cc5)c4)CC3)c2OC)CC1
InChIInChI=1S/C53H58N6O8S2/c1-53(2,3)41-22-24-43(25-23-41)55-68(62,63)44-17-11-14-40(36-44)51(60)58-31-29-57(30-32-58)48-19-12-13-39(50(48)67-5)35-38-21-26-45(69(64,65)54-42-15-7-6-8-16-42)37-46(38)52(61)59-33-27-56(28-34-59)47-18-9-10-20-49(47)66-4/h6-26,36-37,54-55H,27-35H2,1-5H3
InChIKeyHRROAZJXQLPYGA-UHFFFAOYSA-N
MW971.22 g/mol
LogP8.12
Rot. Bonds14

About 4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide

4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide (PubChem CID 123385933) has the molecular formula C53H58N6O8S2 and a molecular weight of 971.22 g/mol. Its IUPAC name is 4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
PubChem CID123385933
Molecular FormulaC53H58N6O8S2
Molecular Weight971.22 g/mol
Exact Mass970.38
IUPAC Name4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2Cc2cccc(N3CCN(C(=O)c4cccc(S(=O)(=O)Nc5ccc(C(C)(C)C)cc5)c4)CC3)c2OC)CC1
InChIInChI=1S/C53H58N6O8S2/c1-53(2,3)41-22-24-43(25-23-41)55-68(62,63)44-17-11-14-40(36-44)51(60)58-31-29-57(30-32-58)48-19-12-13-39(50(48)67-5)35-38-21-26-45(69(64,65)54-42-15-7-6-8-16-42)37-46(38)52(61)59-33-27-56(28-34-59)47-18-9-10-20-49(47)66-4/h6-26,36-37,54-55H,27-35H2,1-5H3
InChIKeyHRROAZJXQLPYGA-UHFFFAOYSA-N
XLogP8.12
TPSA157.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.22
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 53257717
N-(4-tert-butylphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 53258173
N-(4-tert-butylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946378
N-(4-ethoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580313
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 26534443
N-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 66580425
N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 71467536
ethyl 2-[4-[[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-4-methylphenyl]sulfonylamino]phenoxy]propanoate
CID 53257397
N-(4-chlorophenyl)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26693557
2,4,5-trichloro-N-[4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 134404543
4-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 71249741
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide (CID 123385933) is 4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide is COc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2Cc2cccc(N3CCN(C(=O)c4cccc(S(=O)(=O)Nc5ccc(C(C)(C)C)cc5)c4)CC3)c2OC)CC1.
What is the InChIKey of 4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
The InChIKey is HRROAZJXQLPYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N6O8S2/c1-53(2,3)41-22-24-43(25-23-41)55-68(62,63)44-17-11-14-40(36-44)51(60)58-31-29-57(30-32-58)48-19-12-13-39(50(48)67-5)35-38-21-26-45(69(64,65)54-42-15-7-6-8-16-42)37-46(38)52(61)59-33-27-56(28-34-59)47-18-9-10-20-49(47)66-4/h6-26,36-37,54-55H,27-35H2,1-5H3.
What are the key properties of 4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide?
4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide has a molecular weight of 971.22 g/mol, XLogP of 8.12, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[3-[(4-tert-butylphenyl)sulfamoyl]benzoyl]piperazin-1-yl]-2-methoxyphenyl]methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 123385933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).