N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

C18H20N2O5S2 — CID 56807672

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H20N2O5S2/c1-12-4-7-17(26-12)27(22,23)20-8-2-3-14(20)18(21)19-10-13-5-6-15-16(9-13)25-11-24-15/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,19,21)
InChIKeyBOHRKJUSMBAIJQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.25
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 56807672) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
PubChem CID56807672
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C18H20N2O5S2/c1-12-4-7-17(26-12)27(22,23)20-8-2-3-14(20)18(21)19-10-13-5-6-15-16(9-13)25-11-24-15/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,19,21)
InChIKeyBOHRKJUSMBAIJQ-UHFFFAOYSA-N
XLogP2.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 39892035
(2S)-N-[(3-methylphenyl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 33283433
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
N-(1,3-benzodioxol-5-ylmethyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240294
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 56807693
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 56835731
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 24792243
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93065715
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 118467207
N-cyclohexyl-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 42943806
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 120943095
N-(2-amino-2-phenylethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
CID 119528962

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (CID 56807672) is N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is BOHRKJUSMBAIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-12-4-7-17(26-12)27(22,23)20-8-2-3-14(20)18(21)19-10-13-5-6-15-16(9-13)25-11-24-15/h4-7,9,14H,2-3,8,10-11H2,1H3,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56807672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).