4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide

C17H20N2O5S2 — CID 137333334

IUPAC4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(CCCSCCO)cc2)cc1
InChIInChI=1S/C17H20N2O5S2/c20-11-13-25-12-1-2-14-3-9-17(10-4-14)26(23,24)18-15-5-7-16(8-6-15)19(21)22/h3-10,18,20H,1-2,11-13H2
InChIKeyXMUMKMCIEGQZHT-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.05
Rot. Bonds10

About 4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide

4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide (PubChem CID 137333334) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide
PubChem CID137333334
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC Name4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(CCCSCCO)cc2)cc1
InChIInChI=1S/C17H20N2O5S2/c20-11-13-25-12-1-2-14-3-9-17(10-4-14)26(23,24)18-15-5-7-16(8-6-15)19(21)22/h3-10,18,20H,1-2,11-13H2
InChIKeyXMUMKMCIEGQZHT-UHFFFAOYSA-N
XLogP3.05
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
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

4-ethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774107
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
4-(3-hydroxypropyl)-N-phenylbenzenesulfonamide
CID 39397991
N-ethyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2225731
N-butyl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 4294887
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3841575
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
CID 156902705
N-(2,6-dimethylphenyl)-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2219506
hydron;2-(4-nitrophenyl)ethanol
CID 131851380

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide?
The IUPAC name of 4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide (CID 137333334) is 4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide is O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(CCCSCCO)cc2)cc1.
What is the InChIKey of 4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide?
The InChIKey is XMUMKMCIEGQZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c20-11-13-25-12-1-2-14-3-9-17(10-4-14)26(23,24)18-15-5-7-16(8-6-15)19(21)22/h3-10,18,20H,1-2,11-13H2.
What are the key properties of 4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide?
4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide has a molecular weight of 396.49 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethylsulfanyl)propyl]-N-(4-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 137333334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).