N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide

C16H17FN2O5S2 — CID 55512162

IUPACN-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCSc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17FN2O5S2/c1-24-13-5-8-16(15(11-13)19(20)21)26(22,23)18-9-2-10-25-14-6-3-12(17)4-7-14/h3-8,11,18H,2,9-10H2,1H3
InChIKeyQGNJNEDZUKYYJN-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.20
Rot. Bonds9

About N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide

N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 55512162) has the molecular formula C16H17FN2O5S2 and a molecular weight of 400.45 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID55512162
Molecular FormulaC16H17FN2O5S2
Molecular Weight400.45 g/mol
Exact Mass400.06
IUPAC NameN-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCSc2ccc(F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17FN2O5S2/c1-24-13-5-8-16(15(11-13)19(20)21)26(22,23)18-9-2-10-25-14-6-3-12(17)4-7-14/h3-8,11,18H,2,9-10H2,1H3
InChIKeyQGNJNEDZUKYYJN-UHFFFAOYSA-N
XLogP3.20
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide (CID 55512162) is N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCSc2ccc(F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is QGNJNEDZUKYYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5S2/c1-24-13-5-8-16(15(11-13)19(20)21)26(22,23)18-9-2-10-25-14-6-3-12(17)4-7-14/h3-8,11,18H,2,9-10H2,1H3.
What are the key properties of N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide?
N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 400.45 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 55512162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).