N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C21H21N3O5S — CID 16923770

IUPACN-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1
InChIInChI=1S/C21H21N3O5S/c1-13-8-10-14(11-9-13)30(27,28)24-12-4-6-16(24)21(26)23-18-15-5-2-3-7-17(15)29-19(18)20(22)25/h2-3,5,7-11,16H,4,6,12H2,1H3,(H2,22,25)(H,23,26)
InChIKeyOCYADSRURSNXSJ-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.63
Rot. Bonds5

About N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 16923770) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID16923770
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC NameN-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1
InChIInChI=1S/C21H21N3O5S/c1-13-8-10-14(11-9-13)30(27,28)24-12-4-6-16(24)21(26)23-18-15-5-2-3-7-17(15)29-19(18)20(22)25/h2-3,5,7-11,16H,4,6,12H2,1H3,(H2,22,25)(H,23,26)
InChIKeyOCYADSRURSNXSJ-UHFFFAOYSA-N
XLogP2.63
TPSA122.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[(2R)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 40857894
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
N-(3-carbamoyl-5-phenylthiophen-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16828821
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
N-(9,10-dioxoanthracen-1-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827859
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827444
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 25408726
N-(3-acetylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827874
(2S)-N-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40972131
(2R)-N-(4-acetamidophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8701358
(2R)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40859282
(2S)-N-(3-chlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8760667

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 16923770) is N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1.
What is the InChIKey of N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is OCYADSRURSNXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-13-8-10-14(11-9-13)30(27,28)24-12-4-6-16(24)21(26)23-18-15-5-2-3-7-17(15)29-19(18)20(22)25/h2-3,5,7-11,16H,4,6,12H2,1H3,(H2,22,25)(H,23,26).
What are the key properties of N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoyl-1-benzofuran-3-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 16923770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).