2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

C27H28BrCl2N3O5S2 — CID 100798420

About 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide

2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (PubChem CID 100798420) has the molecular formula C27H28BrCl2N3O5S2 and a molecular weight of 689.48 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
• PubChem CID: 100798420
• Molecular Formula: C27H28BrCl2N3O5S2
• Molecular Weight: 689.48 g/mol
• Exact Mass: 687.00
• IUPAC Name: 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
• SMILES: O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1
• InChI: InChI=1S/C27H28BrCl2N3O5S2/c28-22-6-11-25(12-7-22)40(37,38)33(18-21-5-8-23(29)17-26(21)30)19-27(34)31-14-13-20-3-9-24(10-4-20)39(35,36)32-15-1-2-16-32/h3-12,17H,1-2,13-16,18-19H2,(H,31,34)
• InChIKey: GOWRLKSPKHPJCY-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.48
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?

The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide (CID 100798420) is 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1.

What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?

The InChIKey is GOWRLKSPKHPJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrCl2N3O5S2/c28-22-6-11-25(12-7-22)40(37,38)33(18-21-5-8-23(29)17-26(21)30)19-27(34)31-14-13-20-3-9-24(10-4-20)39(35,36)32-15-1-2-16-32/h3-12,17H,1-2,13-16,18-19H2,(H,31,34).

What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide?

2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide has a molecular weight of 689.48 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 100798420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).