4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine

C21H27NO5S2 — CID 45370512

IUPAC4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine
SMILESCOc1ccc(C)cc1S(=O)(=O)C1CS(=O)(=O)CC1NCCCc1ccccc1
InChIInChI=1S/C21H27NO5S2/c1-16-10-11-19(27-2)20(13-16)29(25,26)21-15-28(23,24)14-18(21)22-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,21-22H,6,9,12,14-15H2,1-2H3
InChIKeyOIRMZXYQVMFERF-UHFFFAOYSA-N
MW437.58 g/mol
LogP2.17
Rot. Bonds8

About 4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine

4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine (PubChem CID 45370512) has the molecular formula C21H27NO5S2 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine.

Molecular Properties

Compound Name4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine
PubChem CID45370512
Molecular FormulaC21H27NO5S2
Molecular Weight437.58 g/mol
Exact Mass437.13
IUPAC Name4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine
SMILESCOc1ccc(C)cc1S(=O)(=O)C1CS(=O)(=O)CC1NCCCc1ccccc1
InChIInChI=1S/C21H27NO5S2/c1-16-10-11-19(27-2)20(13-16)29(25,26)21-15-28(23,24)14-18(21)22-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,21-22H,6,9,12,14-15H2,1-2H3
InChIKeyOIRMZXYQVMFERF-UHFFFAOYSA-N
XLogP2.17
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine?
The IUPAC name of 4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine (CID 45370512) is 4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine.
What is the SMILES notation for 4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine?
The canonical SMILES for 4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine is COc1ccc(C)cc1S(=O)(=O)C1CS(=O)(=O)CC1NCCCc1ccccc1.
What is the InChIKey of 4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine?
The InChIKey is OIRMZXYQVMFERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S2/c1-16-10-11-19(27-2)20(13-16)29(25,26)21-15-28(23,24)14-18(21)22-12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,13,18,21-22H,6,9,12,14-15H2,1-2H3.
What are the key properties of 4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine?
4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine has a molecular weight of 437.58 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylphenyl)sulfonyl-1,1-dioxo-N-(3-phenylpropyl)thiolan-3-amine is sourced from PubChem (CID 45370512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).