4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide

C48H51ClN4O9S — CID 129301524

IUPAC4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(CCCOCCOc2ccc(C(=O)NC(C)Cc3ccc(-c4ccccc4)cc3)c(OC)c2OC)C(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)cc1
InChIInChI=1S/C48H51ClN4O9S/c1-32(31-35-13-15-37(16-14-35)36-11-8-7-9-12-36)50-47(54)42-25-26-43(46(60-6)45(42)59-5)62-30-29-61-28-10-27-52(63(56,57)41-23-21-40(58-4)22-24-41)48(55)38-17-19-39(20-18-38)53-34(3)44(49)33(2)51-53/h7-9,11-26,32H,10,27-31H2,1-6H3,(H,50,54)
InChIKeyHJPGJAZAYRQEPU-UHFFFAOYSA-N
MW895.47 g/mol
LogP8.51
Rot. Bonds20

About 4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide

4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide (PubChem CID 129301524) has the molecular formula C48H51ClN4O9S and a molecular weight of 895.47 g/mol. Its IUPAC name is 4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide
PubChem CID129301524
Molecular FormulaC48H51ClN4O9S
Molecular Weight895.47 g/mol
Exact Mass894.31
IUPAC Name4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide
SMILESCOc1ccc(S(=O)(=O)N(CCCOCCOc2ccc(C(=O)NC(C)Cc3ccc(-c4ccccc4)cc3)c(OC)c2OC)C(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)cc1
InChIInChI=1S/C48H51ClN4O9S/c1-32(31-35-13-15-37(16-14-35)36-11-8-7-9-12-36)50-47(54)42-25-26-43(46(60-6)45(42)59-5)62-30-29-61-28-10-27-52(63(56,57)41-23-21-40(58-4)22-24-41)48(55)38-17-19-39(20-18-38)53-34(3)44(49)33(2)51-53/h7-9,11-26,32H,10,27-31H2,1-6H3,(H,50,54)
InChIKeyHJPGJAZAYRQEPU-UHFFFAOYSA-N
XLogP8.51
TPSA147.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.47
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide?
The IUPAC name of 4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide (CID 129301524) is 4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide.
What is the SMILES notation for 4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide?
The canonical SMILES for 4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide is COc1ccc(S(=O)(=O)N(CCCOCCOc2ccc(C(=O)NC(C)Cc3ccc(-c4ccccc4)cc3)c(OC)c2OC)C(=O)c2ccc(-n3nc(C)c(Cl)c3C)cc2)cc1.
What is the InChIKey of 4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide?
The InChIKey is HJPGJAZAYRQEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51ClN4O9S/c1-32(31-35-13-15-37(16-14-35)36-11-8-7-9-12-36)50-47(54)42-25-26-43(46(60-6)45(42)59-5)62-30-29-61-28-10-27-52(63(56,57)41-23-21-40(58-4)22-24-41)48(55)38-17-19-39(20-18-38)53-34(3)44(49)33(2)51-53/h7-9,11-26,32H,10,27-31H2,1-6H3,(H,50,54).
What are the key properties of 4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide?
4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide has a molecular weight of 895.47 g/mol, XLogP of 8.51, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoyl]-(4-methoxyphenyl)sulfonylamino]propoxy]ethoxy]-2,3-dimethoxy-N-[1-(4-phenylphenyl)propan-2-yl]benzamide is sourced from PubChem (CID 129301524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).