methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate

C19H22N2O5S2 — CID 24684191

IUPACmethyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)c1C
InChIInChI=1S/C19H22N2O5S2/c1-13-14(19(23)26-2)7-6-8-15(13)20-18(22)17-16(9-12-27-17)28(24,25)21-10-4-3-5-11-21/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,22)
InChIKeyKXWLSMIOQNWOKD-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.27
Rot. Bonds5

About methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate

methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate (PubChem CID 24684191) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
PubChem CID24684191
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Namemethyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)c1C
InChIInChI=1S/C19H22N2O5S2/c1-13-14(19(23)26-2)7-6-8-15(13)20-18(22)17-16(9-12-27-17)28(24,25)21-10-4-3-5-11-21/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,22)
InChIKeyKXWLSMIOQNWOKD-UHFFFAOYSA-N
XLogP3.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
CID 46808049
methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate
CID 55804603
methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate
CID 26705000
N-(2,5-difluorophenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 46665731
3-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55464525
N-(6-methoxy-3-pyridinyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 46665715
methyl 2-[(4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 46349228
N-[4-(dimethylsulfamoyl)phenyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 55523013
3-piperidin-1-ylsulfonyl-N,N-dipropylthiophene-2-carboxamide
CID 55524372
methyl 4-[[3-[4-(3-methylphenyl)piperazin-1-yl]sulfonylthiophene-2-carbonyl]amino]benzoate
CID 50928521
methyl 3-piperazin-1-ylsulfonylthiophene-2-carboxylate
CID 16646038
methyl 3-(4-cyclopropylidenepiperidin-1-yl)sulfonylthiophene-2-carboxylate
CID 121187229

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate (CID 24684191) is methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)c1C.
What is the InChIKey of methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate?
The InChIKey is KXWLSMIOQNWOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-13-14(19(23)26-2)7-6-8-15(13)20-18(22)17-16(9-12-27-17)28(24,25)21-10-4-3-5-11-21/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,22).
What are the key properties of methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate?
methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate has a molecular weight of 422.53 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 24684191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).