4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide

C24H24N2O4S2 — CID 102497482

IUPAC4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide
SMILESC=CCC(CNS(=O)(=O)c1ccc(C)cc1)(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C24H24N2O4S2/c1-3-17-24(20-7-5-4-6-8-20,31-22-13-11-21(12-14-22)26(27)28)18-25-32(29,30)23-15-9-19(2)10-16-23/h3-16,25H,1,17-18H2,2H3
InChIKeyIKSDOXCDYGCDOR-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.45
Rot. Bonds10

About 4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide

4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide (PubChem CID 102497482) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide
PubChem CID102497482
Molecular FormulaC24H24N2O4S2
Molecular Weight468.60 g/mol
Exact Mass468.12
IUPAC Name4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide
SMILESC=CCC(CNS(=O)(=O)c1ccc(C)cc1)(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C24H24N2O4S2/c1-3-17-24(20-7-5-4-6-8-20,31-22-13-11-21(12-14-22)26(27)28)18-25-32(29,30)23-15-9-19(2)10-16-23/h3-16,25H,1,17-18H2,2H3
InChIKeyIKSDOXCDYGCDOR-UHFFFAOYSA-N
XLogP5.45
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide (CID 102497482) is 4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide is C=CCC(CNS(=O)(=O)c1ccc(C)cc1)(Sc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide?
The InChIKey is IKSDOXCDYGCDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-3-17-24(20-7-5-4-6-8-20,31-22-13-11-21(12-14-22)26(27)28)18-25-32(29,30)23-15-9-19(2)10-16-23/h3-16,25H,1,17-18H2,2H3.
What are the key properties of 4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide?
4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide has a molecular weight of 468.60 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(4-nitrophenyl)sulfanyl-2-phenylpent-4-enyl]benzenesulfonamide is sourced from PubChem (CID 102497482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).