butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

C27H32N2O5S2 — CID 25141239

IUPACbutyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H32N2O5S2/c1-4-5-15-34-27(31)29-36(32,33)26-24(17-23(35-26)16-19(2)3)21-11-13-22(14-12-21)25(30)28-18-20-9-7-6-8-10-20/h6-14,17,19H,4-5,15-16,18H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyPJXICYNYHPSYNS-UHFFFAOYSA-N
MW528.70 g/mol
LogP5.76
Rot. Bonds11

About butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (PubChem CID 25141239) has the molecular formula C27H32N2O5S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.

Molecular Properties

Compound Namebutyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
PubChem CID25141239
Molecular FormulaC27H32N2O5S2
Molecular Weight528.70 g/mol
Exact Mass528.18
IUPAC Namebutyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
SMILESCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H32N2O5S2/c1-4-5-15-34-27(31)29-36(32,33)26-24(17-23(35-26)16-19(2)3)21-11-13-22(14-12-21)25(30)28-18-20-9-7-6-8-10-20/h6-14,17,19H,4-5,15-16,18H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyPJXICYNYHPSYNS-UHFFFAOYSA-N
XLogP5.76
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.76
H-Bond Donors ≤ 52
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 butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The IUPAC name of butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate (CID 25141239) is butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate.
What is the SMILES notation for butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The canonical SMILES for butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NCc2ccccc2)cc1.
What is the InChIKey of butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
The InChIKey is PJXICYNYHPSYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S2/c1-4-5-15-34-27(31)29-36(32,33)26-24(17-23(35-26)16-19(2)3)21-11-13-22(14-12-21)25(30)28-18-20-9-7-6-8-10-20/h6-14,17,19H,4-5,15-16,18H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate?
butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate has a molecular weight of 528.70 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[4-(benzylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate is sourced from PubChem (CID 25141239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).