N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide

C23H20N4O3S3 — CID 660594

IUPACN-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide
SMILESC=CCn1c(SCC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nnc1-c1cccs1
InChIInChI=1S/C23H20N4O3S3/c1-2-14-27-22(21-9-6-15-31-21)24-25-23(27)32-16-20(28)17-10-12-18(13-11-17)26-33(29,30)19-7-4-3-5-8-19/h2-13,15,26H,1,14,16H2
InChIKeyVEVUZLCZTHPAGP-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.97
Rot. Bonds10

About N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide

N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide (PubChem CID 660594) has the molecular formula C23H20N4O3S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide
PubChem CID660594
Molecular FormulaC23H20N4O3S3
Molecular Weight496.64 g/mol
Exact Mass496.07
IUPAC NameN-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide
SMILESC=CCn1c(SCC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nnc1-c1cccs1
InChIInChI=1S/C23H20N4O3S3/c1-2-14-27-22(21-9-6-15-31-21)24-25-23(27)32-16-20(28)17-10-12-18(13-11-17)26-33(29,30)19-7-4-3-5-8-19/h2-13,15,26H,1,14,16H2
InChIKeyVEVUZLCZTHPAGP-UHFFFAOYSA-N
XLogP4.97
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide (CID 660594) is N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide is C=CCn1c(SCC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nnc1-c1cccs1.
What is the InChIKey of N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide?
The InChIKey is VEVUZLCZTHPAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S3/c1-2-14-27-22(21-9-6-15-31-21)24-25-23(27)32-16-20(28)17-10-12-18(13-11-17)26-33(29,30)19-7-4-3-5-8-19/h2-13,15,26H,1,14,16H2.
What are the key properties of N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide?
N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide has a molecular weight of 496.64 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 660594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).