methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate

C21H27NO4S2 — CID 87745404

IUPACmethyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
SMILESCCN(Sc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C21H27NO4S2/c1-7-22(27-17-11-9-16(10-12-17)21(3,4)5)28(24,25)18-13-8-15(2)19(14-18)20(23)26-6/h8-14H,7H2,1-6H3
InChIKeyMUSQLSVJNCNGDZ-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.80
Rot. Bonds6

About methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate

methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate (PubChem CID 87745404) has the molecular formula C21H27NO4S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
PubChem CID87745404
Molecular FormulaC21H27NO4S2
Molecular Weight421.58 g/mol
Exact Mass421.14
IUPAC Namemethyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate
SMILESCCN(Sc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
InChIInChI=1S/C21H27NO4S2/c1-7-22(27-17-11-9-16(10-12-17)21(3,4)5)28(24,25)18-13-8-15(2)19(14-18)20(23)26-6/h8-14H,7H2,1-6H3
InChIKeyMUSQLSVJNCNGDZ-UHFFFAOYSA-N
XLogP4.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.80
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-[ethyl-(4-propan-2-ylphenyl)sulfanylsulfamoyl]-2-methylbenzoate
CID 87746454
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-[1-(4-tert-butylphenyl)ethylsulfamoyl]-2-methylbenzoate
CID 133265218
methyl 2-methyl-5-(propylsulfamoyl)benzoate
CID 95970856
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
methyl 5-[benzyl(methyl)sulfamoyl]-2-methylbenzoate
CID 96566230
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
methyl 5-[ethyl-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]sulfamoyl]-2-methylbenzoate
CID 69235124
methyl 5-[bromo(phenyl)sulfamoyl]-2-methylbenzoate
CID 91135602

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate?
The IUPAC name of methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate (CID 87745404) is methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate?
The canonical SMILES for methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate is CCN(Sc1ccc(C(C)(C)C)cc1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate?
The InChIKey is MUSQLSVJNCNGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S2/c1-7-22(27-17-11-9-16(10-12-17)21(3,4)5)28(24,25)18-13-8-15(2)19(14-18)20(23)26-6/h8-14H,7H2,1-6H3.
What are the key properties of methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate?
methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate has a molecular weight of 421.58 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-tert-butylphenyl)sulfanyl-ethylsulfamoyl]-2-methylbenzoate is sourced from PubChem (CID 87745404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).