N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid

C20H25N3O9S2 — CID 126460321

IUPACN-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccs2)c1
InChIInChI=1S/C18H23N3O5S2.C2H2O4/c22-21(23)16-4-1-6-18(14-16)28(24,25)20(15-17-5-2-13-27-17)8-3-7-19-9-11-26-12-10-19;3-1(4)2(5)6/h1-2,4-6,13-14H,3,7-12,15H2;(H,3,4)(H,5,6)
InChIKeyLDBOIKVXJPIXMR-UHFFFAOYSA-N
MW515.57 g/mol
LogP1.73
Rot. Bonds9

About N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid

N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid (PubChem CID 126460321) has the molecular formula C20H25N3O9S2 and a molecular weight of 515.57 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid
PubChem CID126460321
Molecular FormulaC20H25N3O9S2
Molecular Weight515.57 g/mol
Exact Mass515.10
IUPAC NameN-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid
SMILESO=C(O)C(=O)O.O=[N+]([O-])c1cccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccs2)c1
InChIInChI=1S/C18H23N3O5S2.C2H2O4/c22-21(23)16-4-1-6-18(14-16)28(24,25)20(15-17-5-2-13-27-17)8-3-7-19-9-11-26-12-10-19;3-1(4)2(5)6/h1-2,4-6,13-14H,3,7-12,15H2;(H,3,4)(H,5,6)
InChIKeyLDBOIKVXJPIXMR-UHFFFAOYSA-N
XLogP1.73
TPSA167.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-(oxan-4-yl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 90611161
N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733501
N-benzyl-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3612818
N-benzyl-2-[(4-bromophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3958361
N-[(4-fluorophenyl)methyl]-2-[2-morpholin-4-ylethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1031865
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide
CID 4049565
N-(2-methoxyethyl)-4-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 31771604
N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide
CID 42700351
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
N-[(4-fluorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1031857
N-methyl-N-(2-morpholin-4-ylethyl)-3-nitroaniline
CID 173013317
N-(1,3-benzodioxol-5-ylmethyl)-N-(furan-2-ylmethyl)-2-[3-morpholin-4-ylpropyl-(4-nitrophenyl)sulfonylamino]acetamide
CID 4585823

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid (CID 126460321) is N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid is O=C(O)C(=O)O.O=[N+]([O-])c1cccc(S(=O)(=O)N(CCCN2CCOCC2)Cc2cccs2)c1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid?
The InChIKey is LDBOIKVXJPIXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S2.C2H2O4/c22-21(23)16-4-1-6-18(14-16)28(24,25)20(15-17-5-2-13-27-17)8-3-7-19-9-11-26-12-10-19;3-1(4)2(5)6/h1-2,4-6,13-14H,3,7-12,15H2;(H,3,4)(H,5,6).
What are the key properties of N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid?
N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid has a molecular weight of 515.57 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid is sourced from PubChem (CID 126460321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).