4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide

C29H29NO3S3 — CID 21362912

IUPAC4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide
SMILESO=C(CCCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C29H29NO3S3/c31-28(30-36(32,33)29-14-7-20-35-29)13-6-11-25-10-4-5-12-27(25)26-17-15-24(16-18-26)22-34-21-19-23-8-2-1-3-9-23/h1-5,7-10,12,14-18,20H,6,11,13,19,21-22H2,(H,30,31)
InChIKeyZIKZHUHXWBOXLZ-UHFFFAOYSA-N
MW535.76 g/mol
LogP6.72
Rot. Bonds12

About 4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide

4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide (PubChem CID 21362912) has the molecular formula C29H29NO3S3 and a molecular weight of 535.76 g/mol. Its IUPAC name is 4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide.

Molecular Properties

Compound Name4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide
PubChem CID21362912
Molecular FormulaC29H29NO3S3
Molecular Weight535.76 g/mol
Exact Mass535.13
IUPAC Name4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide
SMILESO=C(CCCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1
InChIInChI=1S/C29H29NO3S3/c31-28(30-36(32,33)29-14-7-20-35-29)13-6-11-25-10-4-5-12-27(25)26-17-15-24(16-18-26)22-34-21-19-23-8-2-1-3-9-23/h1-5,7-10,12,14-18,20H,6,11,13,19,21-22H2,(H,30,31)
InChIKeyZIKZHUHXWBOXLZ-UHFFFAOYSA-N
XLogP6.72
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.76
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide?
The IUPAC name of 4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide (CID 21362912) is 4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide.
What is the SMILES notation for 4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide?
The canonical SMILES for 4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide is O=C(CCCc1ccccc1-c1ccc(CSCCc2ccccc2)cc1)NS(=O)(=O)c1cccs1.
What is the InChIKey of 4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide?
The InChIKey is ZIKZHUHXWBOXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3S3/c31-28(30-36(32,33)29-14-7-20-35-29)13-6-11-25-10-4-5-12-27(25)26-17-15-24(16-18-26)22-34-21-19-23-8-2-1-3-9-23/h1-5,7-10,12,14-18,20H,6,11,13,19,21-22H2,(H,30,31).
What are the key properties of 4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide?
4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide has a molecular weight of 535.76 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-phenylethylsulfanylmethyl)phenyl]phenyl]-N-thiophen-2-ylsulfonylbutanamide is sourced from PubChem (CID 21362912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).