2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid

C25H29N3O8S2 — CID 70507423

IUPAC2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid
SMILESCN(C)Cc1ccc(CSCCNC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)o1.O=C(O)C(=O)O
InChIInChI=1S/C23H27N3O4S2.C2H2O4/c1-26(2)16-18-12-13-19(30-18)17-31-15-14-24-23(27)21-10-6-7-11-22(21)25-32(28,29)20-8-4-3-5-9-20;3-1(4)2(5)6/h3-13,25H,14-17H2,1-2H3,(H,24,27);(H,3,4)(H,5,6)
InChIKeySCGHVPKQOBTASA-UHFFFAOYSA-N
MW563.65 g/mol
LogP2.96
Rot. Bonds11

About 2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid

2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid (PubChem CID 70507423) has the molecular formula C25H29N3O8S2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid
PubChem CID70507423
Molecular FormulaC25H29N3O8S2
Molecular Weight563.65 g/mol
Exact Mass563.14
IUPAC Name2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid
SMILESCN(C)Cc1ccc(CSCCNC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)o1.O=C(O)C(=O)O
InChIInChI=1S/C23H27N3O4S2.C2H2O4/c1-26(2)16-18-12-13-19(30-18)17-31-15-14-24-23(27)21-10-6-7-11-22(21)25-32(28,29)20-8-4-3-5-9-20;3-1(4)2(5)6/h3-13,25H,14-17H2,1-2H3,(H,24,27);(H,3,4)(H,5,6)
InChIKeySCGHVPKQOBTASA-UHFFFAOYSA-N
XLogP2.96
TPSA166.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 126412821
2-(benzenesulfonamido)-N-[2-(4-chlorophenyl)sulfanylethyl]benzamide
CID 126412818
2-(benzenesulfonamido)-N-(3-methoxypropyl)benzamide
CID 2967457
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 137345085
2-[(4-bromophenyl)sulfonylamino]-N-[2-(dimethylamino)ethyl]benzamide
CID 2347642
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
CID 12831860
2-(benzenesulfonamido)-N-benzylbenzamide
CID 1320833
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-(2-ethoxyphenyl)thiourea
CID 74229490
2-(benzenesulfonamido)-N-(oxolan-2-ylmethyl)benzamide
CID 2981527
2-[(3-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 2966829
5-(benzenesulfonamido)-N-(2-benzylsulfanylethyl)-2-chlorobenzamide
CID 30400846
2-[(4-bromophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 2333846

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid?
The IUPAC name of 2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid (CID 70507423) is 2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid?
The canonical SMILES for 2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid is CN(C)Cc1ccc(CSCCNC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)o1.O=C(O)C(=O)O.
What is the InChIKey of 2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid?
The InChIKey is SCGHVPKQOBTASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2.C2H2O4/c1-26(2)16-18-12-13-19(30-18)17-31-15-14-24-23(27)21-10-6-7-11-22(21)25-32(28,29)20-8-4-3-5-9-20;3-1(4)2(5)6/h3-13,25H,14-17H2,1-2H3,(H,24,27);(H,3,4)(H,5,6).
What are the key properties of 2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid?
2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid has a molecular weight of 563.65 g/mol, XLogP of 2.96, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid is sourced from PubChem (CID 70507423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).