methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate

C18H19ClN2O5S2 — CID 46808049

IUPACmethyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H19ClN2O5S2/c1-26-18(23)12-5-6-13(19)14(11-12)20-17(22)16-15(7-10-27-16)28(24,25)21-8-3-2-4-9-21/h5-7,10-11H,2-4,8-9H2,1H3,(H,20,22)
InChIKeyGXOIRBCBGGWFNE-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.62
Rot. Bonds5

About methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate

methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate (PubChem CID 46808049) has the molecular formula C18H19ClN2O5S2 and a molecular weight of 442.95 g/mol. Its IUPAC name is methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
PubChem CID46808049
Molecular FormulaC18H19ClN2O5S2
Molecular Weight442.95 g/mol
Exact Mass442.04
IUPAC Namemethyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H19ClN2O5S2/c1-26-18(23)12-5-6-13(19)14(11-12)20-17(22)16-15(7-10-27-16)28(24,25)21-8-3-2-4-9-21/h5-7,10-11H,2-4,8-9H2,1H3,(H,20,22)
InChIKeyGXOIRBCBGGWFNE-UHFFFAOYSA-N
XLogP3.62
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-methyl-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate
CID 24684191
methyl 4-chloro-3-(piperidin-1-ylsulfonylamino)benzoate
CID 110705948
methyl N-[4-[(3-pyrrolidin-1-ylsulfonylthiophene-2-carbonyl)amino]phenyl]carbamate
CID 55804603
N-(2,5-difluorophenyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 46665731
methyl 3-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-4-methylbenzoate
CID 26864762
methyl 3-[[3-(azepan-1-ylsulfonyl)benzoyl]amino]thiophene-2-carboxylate
CID 26705000
3-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55464525
N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55896344
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
N-(6-methoxy-3-pyridinyl)-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 46665715
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55669763

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate (CID 46808049) is methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)c2sccc2S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate?
The InChIKey is GXOIRBCBGGWFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5S2/c1-26-18(23)12-5-6-13(19)14(11-12)20-17(22)16-15(7-10-27-16)28(24,25)21-8-3-2-4-9-21/h5-7,10-11H,2-4,8-9H2,1H3,(H,20,22).
What are the key properties of methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate?
methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate has a molecular weight of 442.95 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 46808049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).