3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide

C21H28N2O4S — CID 5220536

IUPAC3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2C)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C21H28N2O4S/c1-14-7-3-4-8-18(14)22-21(24)20-15(2)17-13-16(9-10-19(17)27-20)28(25,26)23-11-5-6-12-23/h9-10,13-14,18H,3-8,11-12H2,1-2H3,(H,22,24)
InChIKeyKYNDOJKOOGSWBH-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.83
Rot. Bonds4

About 3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide

3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide (PubChem CID 5220536) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
PubChem CID5220536
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCCCC2C)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C21H28N2O4S/c1-14-7-3-4-8-18(14)22-21(24)20-15(2)17-13-16(9-10-19(17)27-20)28(25,26)23-11-5-6-12-23/h9-10,13-14,18H,3-8,11-12H2,1-2H3,(H,22,24)
InChIKeyKYNDOJKOOGSWBH-UHFFFAOYSA-N
XLogP3.83
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,3-dimethyl-5-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-carboxamide
CID 11631663
3-methyl-5-pyrrolidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide
CID 3487710
N-butan-2-yl-3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4059945
N-[(1S,2R)-2-methylcyclohexyl]-4-piperidin-1-ylsulfonylbenzamide
CID 9463751
N-(4-fluorophenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 4526754
N-(2,3-dimethylphenyl)-3-methyl-5-piperidin-1-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3530969
5-(azepan-1-ylsulfonyl)-N-(3-chloro-2-methylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4246543
(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 5091000
[5-(azepan-1-ylsulfonyl)-3-methyl-1-benzofuran-2-yl]-morpholin-4-ylmethanone
CID 3243719
2-methyl-N-[(1S,2S)-2-methylcyclohexyl]-5-morpholin-4-ylsulfonylbenzamide
CID 2715702
5-(dibutylsulfamoyl)-N-(2,3-dimethylcyclohexyl)-3-methyl-1-benzofuran-2-carboxamide
CID 20967859
5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4246547

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide (CID 5220536) is 3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC2CCCCC2C)oc2ccc(S(=O)(=O)N3CCCC3)cc12.
What is the InChIKey of 3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide?
The InChIKey is KYNDOJKOOGSWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-14-7-3-4-8-18(14)22-21(24)20-15(2)17-13-16(9-10-19(17)27-20)28(25,26)23-11-5-6-12-23/h9-10,13-14,18H,3-8,11-12H2,1-2H3,(H,22,24).
What are the key properties of 3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide?
3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide has a molecular weight of 404.53 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylcyclohexyl)-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 5220536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).