4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide

C16H17ClN2O4S2 — CID 126508341

IUPAC4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide
SMILESCOCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIInChI=1S/C16H17ClN2O4S2/c1-23-8-7-19-16(20)12-9-15(25(18,21)22)13(17)10-14(12)24-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,19,20)(H2,18,21,22)
InChIKeyPYMMLRQNCFARGC-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.51
Rot. Bonds7

About 4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide

4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide (PubChem CID 126508341) has the molecular formula C16H17ClN2O4S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide
PubChem CID126508341
Molecular FormulaC16H17ClN2O4S2
Molecular Weight400.91 g/mol
Exact Mass400.03
IUPAC Name4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide
SMILESCOCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIInChI=1S/C16H17ClN2O4S2/c1-23-8-7-19-16(20)12-9-15(25(18,21)22)13(17)10-14(12)24-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,19,20)(H2,18,21,22)
InChIKeyPYMMLRQNCFARGC-UHFFFAOYSA-N
XLogP2.51
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide?
The IUPAC name of 4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide (CID 126508341) is 4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide.
What is the SMILES notation for 4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide?
The canonical SMILES for 4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide is COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1.
What is the InChIKey of 4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide?
The InChIKey is PYMMLRQNCFARGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S2/c1-23-8-7-19-16(20)12-9-15(25(18,21)22)13(17)10-14(12)24-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,19,20)(H2,18,21,22).
What are the key properties of 4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide?
4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide has a molecular weight of 400.91 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methoxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide is sourced from PubChem (CID 126508341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).