4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide

C21H18BrCl3N2O3S3 — CID 10461647

About 4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide

4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide (PubChem CID 10461647) has the molecular formula C21H18BrCl3N2O3S3 and a molecular weight of 628.85 g/mol. Its IUPAC name is 4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide
• PubChem CID: 10461647
• Molecular Formula: C21H18BrCl3N2O3S3
• Molecular Weight: 628.85 g/mol
• Exact Mass: 625.87
• IUPAC Name: 4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide
• SMILES: CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(Br)c(Sc4cc(Cl)cc(Cl)c4)s3)ccc2Cl)C1
• InChI: InChI=1S/C21H18BrCl3N2O3S3/c1-27-5-4-15(11-27)30-19-9-14(2-3-18(19)25)26-33(28,29)20-10-17(22)21(32-20)31-16-7-12(23)6-13(24)8-16/h2-3,6-10,15,26H,4-5,11H2,1H3/t15-/m1/s1
• InChIKey: IDTWHPCSXXBTGS-OAHLLOKOSA-N
• XLogP: 7.51
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.85
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide?

The IUPAC name of 4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide (CID 10461647) is 4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide.

What is the SMILES notation for 4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide?

The canonical SMILES for 4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(Br)c(Sc4cc(Cl)cc(Cl)c4)s3)ccc2Cl)C1.

What is the InChIKey of 4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide?

The InChIKey is IDTWHPCSXXBTGS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18BrCl3N2O3S3/c1-27-5-4-15(11-27)30-19-9-14(2-3-18(19)25)26-33(28,29)20-10-17(22)21(32-20)31-16-7-12(23)6-13(24)8-16/h2-3,6-10,15,26H,4-5,11H2,1H3/t15-/m1/s1.

What are the key properties of 4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide?

4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide has a molecular weight of 628.85 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-(3,5-dichlorophenyl)sulfanylthiophene-2-sulfonamide is sourced from PubChem (CID 10461647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).