cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate

C20H22N2O4S2 — CID 21440213

IUPACcyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate
SMILESCCCCSc1cc(C(=O)OCC#N)cc(S(N)(=O)=O)c1Cc1ccccc1
InChIInChI=1S/C20H22N2O4S2/c1-2-3-11-27-18-13-16(20(23)26-10-9-21)14-19(28(22,24)25)17(18)12-15-7-5-4-6-8-15/h4-8,13-14H,2-3,10-12H2,1H3,(H2,22,24,25)
InChIKeyCJYAHZVNKYVGNU-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.50
Rot. Bonds9

About cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate

cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate (PubChem CID 21440213) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Namecyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate
PubChem CID21440213
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Namecyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate
SMILESCCCCSc1cc(C(=O)OCC#N)cc(S(N)(=O)=O)c1Cc1ccccc1
InChIInChI=1S/C20H22N2O4S2/c1-2-3-11-27-18-13-16(20(23)26-10-9-21)14-19(28(22,24)25)17(18)12-15-7-5-4-6-8-15/h4-8,13-14H,2-3,10-12H2,1H3,(H2,22,24,25)
InChIKeyCJYAHZVNKYVGNU-UHFFFAOYSA-N
XLogP3.50
TPSA110.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-butyl-5-sulfamoylbenzoic acid
CID 154132980
4-benzyl-3-(2,3-dibromopropylsulfanyl)-5-sulfamoylbenzoic acid
CID 21440217
4-benzyl-3-phenylmethoxy-5-sulfamoylbenzoic acid
CID 21440164
2-benzyl-3-butoxy-5-formylbenzenesulfonamide
CID 54156767
3-amino-4-phenoxy-5-sulfamoylbenzoic acid;butyl 3-amino-4-phenoxy-5-sulfamoylbenzoate
CID 160510007
4-benzyl-3-(2,3-dibromopropylamino)-5-sulfamoylbenzoic acid
CID 154087770
2-benzyl-3-(butylamino)-5-formylbenzenesulfonamide
CID 54097072
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354
2-benzyl-3-butoxy-5-(butylaminomethyl)benzenesulfonamide
CID 71388033
butyl 3,4-dichloro-5-sulfamoylbenzoate
CID 65382224
(2-butylsulfanylphenyl) trifluoromethanesulfonate
CID 162535472
ethyl 3-(3-cyanopropylsulfanylmethyl)benzoate
CID 82531263

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate?
The IUPAC name of cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate (CID 21440213) is cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate.
What is the SMILES notation for cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate?
The canonical SMILES for cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate is CCCCSc1cc(C(=O)OCC#N)cc(S(N)(=O)=O)c1Cc1ccccc1.
What is the InChIKey of cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate?
The InChIKey is CJYAHZVNKYVGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-2-3-11-27-18-13-16(20(23)26-10-9-21)14-19(28(22,24)25)17(18)12-15-7-5-4-6-8-15/h4-8,13-14H,2-3,10-12H2,1H3,(H2,22,24,25).
What are the key properties of cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate?
cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate has a molecular weight of 418.54 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-benzyl-3-butylsulfanyl-5-sulfamoylbenzoate is sourced from PubChem (CID 21440213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).