N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide

C17H23N3O5S2 — CID 9113582

IUPACN-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NCCSCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5S2/c1-17(2,3)19-27(23,24)14-6-7-15(16(11-14)20(21)22)18-8-10-26-12-13-5-4-9-25-13/h4-7,9,11,18-19H,8,10,12H2,1-3H3
InChIKeyKTVKVHGYRSWKIR-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.61
Rot. Bonds9

About N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide

N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide (PubChem CID 9113582) has the molecular formula C17H23N3O5S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide
PubChem CID9113582
Molecular FormulaC17H23N3O5S2
Molecular Weight413.52 g/mol
Exact Mass413.11
IUPAC NameN-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NCCSCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5S2/c1-17(2,3)19-27(23,24)14-6-7-15(16(11-14)20(21)22)18-8-10-26-12-13-5-4-9-25-13/h4-7,9,11,18-19H,8,10,12H2,1-3H3
InChIKeyKTVKVHGYRSWKIR-UHFFFAOYSA-N
XLogP3.61
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline
CID 62190177
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 21367232
2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 7063211
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
4-anilino-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-nitrobenzamide
CID 18275518
4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
N-tert-butyl-3-nitro-4-(phenylmethoxyamino)benzenesulfonamide
CID 9108987
N-[(4-fluorophenyl)methyl]-2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 4831855
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
N-[2-(dimethylamino)ethyl]-4-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-3-nitrobenzenesulfonamide
CID 55346473

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide (CID 9113582) is N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(NCCSCc2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide?
The InChIKey is KTVKVHGYRSWKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5S2/c1-17(2,3)19-27(23,24)14-6-7-15(16(11-14)20(21)22)18-8-10-26-12-13-5-4-9-25-13/h4-7,9,11,18-19H,8,10,12H2,1-3H3.
What are the key properties of N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide?
N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide has a molecular weight of 413.52 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9113582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).