methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate

C20H25NO4S2 — CID 87746454

IUPACmethyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate
SMILESCCN(Sc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C20H25NO4S2/c1-6-21(26-17-10-8-16(9-11-17)14(2)3)27(23,24)18-12-7-15(4)19(13-18)20(22)25-5/h7-14H,6H2,1-5H3
InChIKeyLMUWSYRUFIKWRF-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.62
Rot. Bonds7

About methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate

methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate (PubChem CID 87746454) has the molecular formula C20H25NO4S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate
PubChem CID87746454
Molecular FormulaC20H25NO4S2
Molecular Weight407.56 g/mol
Exact Mass407.12
IUPAC Namemethyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate
SMILESCCN(Sc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C20H25NO4S2/c1-6-21(26-17-10-8-16(9-11-17)14(2)3)27(23,24)18-12-7-15(4)19(13-18)20(22)25-5/h7-14H,6H2,1-5H3
InChIKeyLMUWSYRUFIKWRF-UHFFFAOYSA-N
XLogP4.62
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87745404
methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate
CID 87745947
5-[ethyl-(4-ethylphenyl)sulfanylsulfamoyl]-2-methylbenzoic acid
CID 87745897
methyl 5-[ethyl-[4-(4-methoxyphenoxy)phenyl]sulfanylsulfamoyl]-2,3-dimethylbenzoate
CID 87746120
methyl 5-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
CID 87746792
methyl 5-[[(1S)-1-(4-ethylphenyl)ethyl]sulfamoyl]-2-methylbenzoate
CID 100500705
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-methylbenzoate
CID 55320330
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230
methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate
CID 91135602

Frequently Asked Questions

What is the IUPAC name of methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate (CID 87746454) is methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate is CCN(Sc1ccc(C(C)C)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate?
The InChIKey is LMUWSYRUFIKWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S2/c1-6-21(26-17-10-8-16(9-11-17)14(2)3)27(23,24)18-12-7-15(4)19(13-18)20(22)25-5/h7-14H,6H2,1-5H3.
What are the key properties of methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate?
methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate has a molecular weight of 407.56 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 87746454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).