N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide

C22H30N2O4S — CID 173136715

IUPACN-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)c2occ3ccccc23)C1)C1CCCCCCC1
InChIInChI=1S/C22H30N2O4S/c25-21(18-8-4-2-1-3-5-9-18)23-14-17-12-13-24(15-17)29(26,27)22-20-11-7-6-10-19(20)16-28-22/h6-7,10-11,16-18H,1-5,8-9,12-15H2,(H,23,25)
InChIKeyMVGRBAIBPLLSEC-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.92
Rot. Bonds5

About N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide

N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide (PubChem CID 173136715) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide.

Molecular Properties

Compound NameN-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide
PubChem CID173136715
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)c2occ3ccccc23)C1)C1CCCCCCC1
InChIInChI=1S/C22H30N2O4S/c25-21(18-8-4-2-1-3-5-9-18)23-14-17-12-13-24(15-17)29(26,27)22-20-11-7-6-10-19(20)16-28-22/h6-7,10-11,16-18H,1-5,8-9,12-15H2,(H,23,25)
InChIKeyMVGRBAIBPLLSEC-UHFFFAOYSA-N
XLogP3.92
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
CID 173135990
N-[2-[1-(benzenesulfonyl)pyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
CID 173136491
N-[[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]methyl]cyclooctanecarboxamide
CID 173136420
N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
CID 173136747
N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide;methane
CID 173136746
N-[[1-(3-chlorophenyl)sulfonylazetidin-3-yl]methyl]cyclooctanecarboxamide
CID 173136687
1-(4-chlorophenyl)sulfonyl-N-(cyclohexylmethyl)piperidine-3-carboxamide
CID 3214745
1-N-benzyl-3-N-(cyclohexylmethyl)piperidine-1,3-dicarboxamide
CID 43815765
1-(benzenesulfonyl)-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 58702020
N-(2-naphthalen-1-ylethyl)cyclohexanecarboxamide
CID 19963481
1-(4-acetamidophenyl)sulfonyl-N-(cyclohexylmethyl)piperidine-3-carboxamide
CID 58702055
N-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-3-carboxamide
CID 58702063

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide?
The IUPAC name of N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide (CID 173136715) is N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide.
What is the SMILES notation for N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide?
The canonical SMILES for N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide is O=C(NCC1CCN(S(=O)(=O)c2occ3ccccc23)C1)C1CCCCCCC1.
What is the InChIKey of N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide?
The InChIKey is MVGRBAIBPLLSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c25-21(18-8-4-2-1-3-5-9-18)23-14-17-12-13-24(15-17)29(26,27)22-20-11-7-6-10-19(20)16-28-22/h6-7,10-11,16-18H,1-5,8-9,12-15H2,(H,23,25).
What are the key properties of N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide?
N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide has a molecular weight of 418.56 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-benzofuran-1-ylsulfonyl)pyrrolidin-3-yl]methyl]cyclooctanecarboxamide is sourced from PubChem (CID 173136715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).