5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide

C27H33N3O3S2 — CID 44523757

About 5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide

5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide (PubChem CID 44523757) has the molecular formula C27H33N3O3S2 and a molecular weight of 511.71 g/mol. Its IUPAC name is 5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
• PubChem CID: 44523757
• Molecular Formula: C27H33N3O3S2
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.20
• IUPAC Name: 5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide
• SMILES: COc1ccc(CNC2Cc3ccccc3C2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)s1
• InChI: InChI=1S/C27H33N3O3S2/c1-33-25-9-8-20(19-28-23-17-21-6-2-3-7-22(21)18-23)16-24(25)26-10-11-27(34-26)35(31,32)29-12-15-30-13-4-5-14-30/h2-3,6-11,16,23,28-29H,4-5,12-15,17-19H2,1H3
• InChIKey: FFNAKXKKBJBJPR-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide?

The IUPAC name of 5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide (CID 44523757) is 5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide.

What is the SMILES notation for 5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide?

The canonical SMILES for 5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide is COc1ccc(CNC2Cc3ccccc3C2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)s1.

What is the InChIKey of 5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide?

The InChIKey is FFNAKXKKBJBJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S2/c1-33-25-9-8-20(19-28-23-17-21-6-2-3-7-22(21)18-23)16-24(25)26-10-11-27(34-26)35(31,32)29-12-15-30-13-4-5-14-30/h2-3,6-11,16,23,28-29H,4-5,12-15,17-19H2,1H3.

What are the key properties of 5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide?

5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide has a molecular weight of 511.71 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methoxyphenyl]-N-(2-pyrrolidin-1-ylethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 44523757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).