N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide

C23H22N4O3S2 — CID 67194965

About N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide

N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide (PubChem CID 67194965) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide
• PubChem CID: 67194965
• Molecular Formula: C23H22N4O3S2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.11
• IUPAC Name: N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide
• SMILES: C=CS(=O)(=O)NC1CCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21
• InChI: InChI=1S/C23H22N4O3S2/c1-4-32(28,29)27-20-10-9-17-18(20)6-5-7-19(17)23-26-25-22(31-23)15-8-11-21(30-14(2)3)16(12-15)13-24/h4-8,11-12,14,20,27H,1,9-10H2,2-3H3
• InChIKey: PHYXLVBKNLQJFR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide?

The IUPAC name of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide (CID 67194965) is N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide.

What is the SMILES notation for N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide?

The canonical SMILES for N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide is C=CS(=O)(=O)NC1CCc2c(-c3nnc(-c4ccc(OC(C)C)c(C#N)c4)s3)cccc21.

What is the InChIKey of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide?

The InChIKey is PHYXLVBKNLQJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-4-32(28,29)27-20-10-9-17-18(20)6-5-7-19(17)23-26-25-22(31-23)15-8-11-21(30-14(2)3)16(12-15)13-24/h4-8,11-12,14,20,27H,1,9-10H2,2-3H3.

What are the key properties of N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide?

N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide has a molecular weight of 466.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-inden-1-yl]ethenesulfonamide is sourced from PubChem (CID 67194965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).