methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate

C18H22N2O5S2 — CID 3679697

IUPACmethyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H22N2O5S2/c1-11(21)19-12-6-8-13(9-7-12)27(23,24)20-14-10-15(18(2,3)4)26-16(14)17(22)25-5/h6-10,20H,1-5H3,(H,19,21)
InChIKeyLHVNGNROWARKSQ-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.59
Rot. Bonds5

About methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate

methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate (PubChem CID 3679697) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate
PubChem CID3679697
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC Namemethyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C18H22N2O5S2/c1-11(21)19-12-6-8-13(9-7-12)27(23,24)20-14-10-15(18(2,3)4)26-16(14)17(22)25-5/h6-10,20H,1-5H3,(H,19,21)
InChIKeyLHVNGNROWARKSQ-UHFFFAOYSA-N
XLogP3.59
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 669173
N-[4-[(2-methoxy-4,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 110776847
methyl 3-[(4-acetamidophenyl)sulfonylamino]-2-methylbenzoate
CID 1290039
N-[4-[(4-acetamidophenyl)sulfonylsulfamoyl]phenyl]acetamide
CID 71349024
3-[(4-acetamidophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2975645
N-[4-[(2-phenylsulfanylphenyl)sulfamoyl]phenyl]acetamide
CID 2207163
N-[3-[(4-ethylphenyl)sulfonylamino]-4-methoxyphenyl]acetamide
CID 4149127
2-[(4S)-6-[5-tert-butyl-3-[(4-methoxyphenyl)sulfonylamino]thiophen-2-yl]-4-(hydroxyamino)-5,6-dioxohexyl]guanidine
CID 89113549
methyl 5-[(4-acetamidophenyl)sulfonylamino]-4-cyano-2-methylfuran-3-carboxylate
CID 108781661
2-[(4-acetamidophenyl)sulfonylamino]-5-sulfobenzoic acid
CID 3753672
N-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 22773509
N-[4-[(4-ethylphenyl)sulfamoyl]phenyl]acetamide
CID 798958

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate (CID 3679697) is methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1NS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate?
The InChIKey is LHVNGNROWARKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-11(21)19-12-6-8-13(9-7-12)27(23,24)20-14-10-15(18(2,3)4)26-16(14)17(22)25-5/h6-10,20H,1-5H3,(H,19,21).
What are the key properties of methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate?
methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate is sourced from PubChem (CID 3679697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).