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

C24H25BrN2O6S2 — CID 125434402

IUPAC5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
SMILESCN(C)c1ccc(CN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H25BrN2O6S2/c1-26(2)19-7-3-17(4-8-19)15-27(20-13-14-34(29,30)16-20)24(28)22-11-12-23(33-22)35(31,32)21-9-5-18(25)6-10-21/h3-12,20H,13-16H2,1-2H3/t20-/m1/s1
InChIKeyROSIUWIQFBQUAQ-HXUWFJFHSA-N
MW581.51 g/mol
LogP3.77
Rot. Bonds7

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

5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide (PubChem CID 125434402) has the molecular formula C24H25BrN2O6S2 and a molecular weight of 581.51 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
PubChem CID125434402
Molecular FormulaC24H25BrN2O6S2
Molecular Weight581.51 g/mol
Exact Mass580.03
IUPAC Name5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
SMILESCN(C)c1ccc(CN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H25BrN2O6S2/c1-26(2)19-7-3-17(4-8-19)15-27(20-13-14-34(29,30)16-20)24(28)22-11-12-23(33-22)35(31,32)21-9-5-18(25)6-10-21/h3-12,20H,13-16H2,1-2H3/t20-/m1/s1
InChIKeyROSIUWIQFBQUAQ-HXUWFJFHSA-N
XLogP3.77
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.51
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-5-(4-bromophenyl)sulfonyl-N-[(3S)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 125434364
5-(benzenesulfonyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 125434394
5-(benzenesulfonyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 125434366
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40955562
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
CID 3791230
4-tert-butyl-N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3791295
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 7117775
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
CID 4615689
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-ethoxybenzamide
CID 3694461
4-butoxy-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40963965
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
CID 18883799

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide (CID 125434402) is 5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide is CN(C)c1ccc(CN(C(=O)c2ccc(S(=O)(=O)c3ccc(Br)cc3)o2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide?
The InChIKey is ROSIUWIQFBQUAQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25BrN2O6S2/c1-26(2)19-7-3-17(4-8-19)15-27(20-13-14-34(29,30)16-20)24(28)22-11-12-23(33-22)35(31,32)21-9-5-18(25)6-10-21/h3-12,20H,13-16H2,1-2H3/t20-/m1/s1.
What are the key properties of 5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide?
5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide has a molecular weight of 581.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide is sourced from PubChem (CID 125434402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).