4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide

C20H23N3O6S — CID 55511028

IUPAC4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N(Cc2ccco2)Cc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O6S/c1-3-22(4-2)30(26,27)18-9-10-19(20(13-18)23(24)25)21(14-16-7-5-11-28-16)15-17-8-6-12-29-17/h5-13H,3-4,14-15H2,1-2H3
InChIKeyYTMLTRMLXDUTRB-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.02
Rot. Bonds10

About 4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 55511028) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID55511028
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC Name4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N(Cc2ccco2)Cc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O6S/c1-3-22(4-2)30(26,27)18-9-10-19(20(13-18)23(24)25)21(14-16-7-5-11-28-16)15-17-8-6-12-29-17/h5-13H,3-4,14-15H2,1-2H3
InChIKeyYTMLTRMLXDUTRB-UHFFFAOYSA-N
XLogP4.02
TPSA110.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9113790
4-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-N-methyl-2-nitroaniline
CID 18083459
4-amino-N-ethyl-N-(furan-2-ylmethyl)benzenesulfonamide
CID 61105124
1-N-(furan-2-ylmethyl)-1-N-methyl-4-nitrobenzene-1,2-diamine
CID 62506135
N-ethyl-N-(furan-2-ylmethyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421940
N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9183425
4-(bromomethyl)-N-ethyl-N-(furan-2-ylmethyl)benzenesulfonamide
CID 65480815
3-(aminomethyl)-N-ethyl-N-(furan-2-ylmethyl)benzenesulfonamide
CID 61423669
2-[furan-2-ylmethyl-(3-nitrophenyl)sulfonylamino]acetic acid
CID 50894682
5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid
CID 61421164
4-chloro-N-(furan-2-ylmethyl)-3-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 42664623
3,4-dichloro-N-(furan-2-ylmethyl)-N-[(4-nitrophenyl)methyl]benzenesulfonamide
CID 4792591

Frequently Asked Questions

What is the IUPAC name of 4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 55511028) is 4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N(Cc2ccco2)Cc2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is YTMLTRMLXDUTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-3-22(4-2)30(26,27)18-9-10-19(20(13-18)23(24)25)21(14-16-7-5-11-28-16)15-17-8-6-12-29-17/h5-13H,3-4,14-15H2,1-2H3.
What are the key properties of 4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 433.49 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(furan-2-ylmethyl)amino]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 55511028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).