N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide

C30H28N2O4S2 — CID 102582928

IUPACN-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H28N2O4S2/c1-24-13-17-28(18-14-24)37(33,34)31-30(27-11-7-4-8-12-27)21-22-32(23-26-9-5-3-6-10-26)38(35,36)29-19-15-25(2)16-20-29/h3-20,30-31H,23H2,1-2H3
InChIKeyAECPGSKUNAQLSS-UHFFFAOYSA-N
MW544.70 g/mol
LogP5.18
Rot. Bonds8

About N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide

N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide (PubChem CID 102582928) has the molecular formula C30H28N2O4S2 and a molecular weight of 544.70 g/mol. Its IUPAC name is N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide
PubChem CID102582928
Molecular FormulaC30H28N2O4S2
Molecular Weight544.70 g/mol
Exact Mass544.15
IUPAC NameN-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H28N2O4S2/c1-24-13-17-28(18-14-24)37(33,34)31-30(27-11-7-4-8-12-27)21-22-32(23-26-9-5-3-6-10-26)38(35,36)29-19-15-25(2)16-20-29/h3-20,30-31H,23H2,1-2H3
InChIKeyAECPGSKUNAQLSS-UHFFFAOYSA-N
XLogP5.18
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.18
H-Bond Donors ≤ 51
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-methylbenzenesulfonamide?
The IUPAC name of N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide (CID 102582928) is N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C#CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is AECPGSKUNAQLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4S2/c1-24-13-17-28(18-14-24)37(33,34)31-30(27-11-7-4-8-12-27)21-22-32(23-26-9-5-3-6-10-26)38(35,36)29-19-15-25(2)16-20-29/h3-20,30-31H,23H2,1-2H3.
What are the key properties of N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide?
N-[3-[benzyl-(4-methylphenyl)sulfonylamino]-1-phenylprop-2-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 544.70 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 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-methylbenzenesulfonamide is sourced from PubChem (CID 102582928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).