N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide

C22H19Br2NO6S2 — CID 125434364

About N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide

N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide (PubChem CID 125434364) has the molecular formula C22H19Br2NO6S2 and a molecular weight of 617.34 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
• PubChem CID: 125434364
• Molecular Formula: C22H19Br2NO6S2
• Molecular Weight: 617.34 g/mol
• Exact Mass: 614.90
• IUPAC Name: N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
• SMILES: O=C(c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H19Br2NO6S2/c23-16-4-6-19(7-5-16)33(29,30)21-9-8-20(31-21)22(26)25(18-10-11-32(27,28)14-18)13-15-2-1-3-17(24)12-15/h1-9,12,18H,10-11,13-14H2/t18-/m0/s1
• InChIKey: BMMDBMVYZORCOF-SFHVURJKSA-N
• XLogP: 4.47
• TPSA: 101.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.34
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide (CID 125434364) is N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide is O=C(c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N(Cc1cccc(Br)c1)[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide?

The InChIKey is BMMDBMVYZORCOF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19Br2NO6S2/c23-16-4-6-19(7-5-16)33(29,30)21-9-8-20(31-21)22(26)25(18-10-11-32(27,28)14-18)13-15-2-1-3-17(24)12-15/h1-9,12,18H,10-11,13-14H2/t18-/m0/s1.

What are the key properties of N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide?

N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide has a molecular weight of 617.34 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide is sourced from PubChem (CID 125434364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).