N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide

C14H16N2O5S2 — CID 21367232

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCSCc1ccco1
InChIInChI=1S/C14H16N2O5S2/c1-11-4-5-12(16(17)18)9-14(11)23(19,20)15-6-8-22-10-13-3-2-7-21-13/h2-5,7,9,15H,6,8,10H2,1H3
InChIKeyAPCWCODZTMJXPS-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.71
Rot. Bonds8

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 21367232) has the molecular formula C14H16N2O5S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID21367232
Molecular FormulaC14H16N2O5S2
Molecular Weight356.43 g/mol
Exact Mass356.05
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCSCc1ccco1
InChIInChI=1S/C14H16N2O5S2/c1-11-4-5-12(16(17)18)9-14(11)23(19,20)15-6-8-22-10-13-3-2-7-21-13/h2-5,7,9,15H,6,8,10H2,1H3
InChIKeyAPCWCODZTMJXPS-UHFFFAOYSA-N
XLogP2.71
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121085993
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3,7,7-trimethyl-5-oxo-8,9-dihydro-6H-carbazole-2-sulfonamide
CID 20945863
N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9113582
N-[2-cyclopropyl-2-(furan-2-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121085546
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553
(E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2261361
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944

Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide (CID 21367232) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCSCc1ccco1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is APCWCODZTMJXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S2/c1-11-4-5-12(16(17)18)9-14(11)23(19,20)15-6-8-22-10-13-3-2-7-21-13/h2-5,7,9,15H,6,8,10H2,1H3.
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 356.43 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 21367232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).