2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide

C18H21ClN2O3S2 — CID 126507531

IUPAC2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIInChI=1S/C18H21ClN2O3S2/c1-2-3-9-21-18(22)14-10-17(26(20,23)24)15(19)11-16(14)25-12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,21,22)(H2,20,23,24)
InChIKeyVBYRFTDKKOLVDY-UHFFFAOYSA-N
MW412.96 g/mol
LogP3.81
Rot. Bonds8

About 2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide

2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide (PubChem CID 126507531) has the molecular formula C18H21ClN2O3S2 and a molecular weight of 412.96 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide
PubChem CID126507531
Molecular FormulaC18H21ClN2O3S2
Molecular Weight412.96 g/mol
Exact Mass412.07
IUPAC Name2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide
SMILESCCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1
InChIInChI=1S/C18H21ClN2O3S2/c1-2-3-9-21-18(22)14-10-17(26(20,23)24)15(19)11-16(14)25-12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,21,22)(H2,20,23,24)
InChIKeyVBYRFTDKKOLVDY-UHFFFAOYSA-N
XLogP3.81
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide?
The IUPAC name of 2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide (CID 126507531) is 2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide.
What is the SMILES notation for 2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide?
The canonical SMILES for 2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide is CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide?
The InChIKey is VBYRFTDKKOLVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3S2/c1-2-3-9-21-18(22)14-10-17(26(20,23)24)15(19)11-16(14)25-12-13-7-5-4-6-8-13/h4-8,10-11H,2-3,9,12H2,1H3,(H,21,22)(H2,20,23,24).
What are the key properties of 2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide?
2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide has a molecular weight of 412.96 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide is sourced from PubChem (CID 126507531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).