N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide

C39H36N2O4S2 — CID 134839002

IUPACN-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#CC(c2ccccc2)N(C/C=C/c2ccccc2)S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C39H36N2O4S2/c1-32-20-24-37(25-21-32)46(42,43)40(31-35-15-8-4-9-16-35)30-28-39(36-18-10-5-11-19-36)41(29-12-17-34-13-6-3-7-14-34)47(44,45)38-26-22-33(2)23-27-38/h3-27,39H,29,31H2,1-2H3/b17-12+
InChIKeyHLODCZFTONRDPJ-SFQUDFHCSA-N
MW660.86 g/mol
LogP7.60
Rot. Bonds11

About N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide

N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide (PubChem CID 134839002) has the molecular formula C39H36N2O4S2 and a molecular weight of 660.86 g/mol. Its IUPAC name is N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
PubChem CID134839002
Molecular FormulaC39H36N2O4S2
Molecular Weight660.86 g/mol
Exact Mass660.21
IUPAC NameN-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#CC(c2ccccc2)N(C/C=C/c2ccccc2)S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1
InChIInChI=1S/C39H36N2O4S2/c1-32-20-24-37(25-21-32)46(42,43)40(31-35-15-8-4-9-16-35)30-28-39(36-18-10-5-11-19-36)41(29-12-17-34-13-6-3-7-14-34)47(44,45)38-26-22-33(2)23-27-38/h3-27,39H,29,31H2,1-2H3/b17-12+
InChIKeyHLODCZFTONRDPJ-SFQUDFHCSA-N
XLogP7.60
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.86
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
The IUPAC name of N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide (CID 134839002) is N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
The canonical SMILES for N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#CC(c2ccccc2)N(C/C=C/c2ccccc2)S(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1.
What is the InChIKey of N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
The InChIKey is HLODCZFTONRDPJ-SFQUDFHCSA-N. The full InChI is InChI=1S/C39H36N2O4S2/c1-32-20-24-37(25-21-32)46(42,43)40(31-35-15-8-4-9-16-35)30-28-39(36-18-10-5-11-19-36)41(29-12-17-34-13-6-3-7-14-34)47(44,45)38-26-22-33(2)23-27-38/h3-27,39H,29,31H2,1-2H3/b17-12+.
What are the key properties of N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide?
N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide has a molecular weight of 660.86 g/mol, XLogP of 7.60, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methyl-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide is sourced from PubChem (CID 134839002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).