N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide

C28H27N3O5S — CID 110828028

IUPACN-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide
SMILESCc1cccc(NC(=O)c2oc3ccccc3c2NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C28H27N3O5S/c1-19-7-6-8-21(17-19)30-28(33)27-26(23-9-2-3-10-25(23)36-27)29-18-24(32)20-11-13-22(14-12-20)37(34,35)31-15-4-5-16-31/h2-3,6-14,17,29H,4-5,15-16,18H2,1H3,(H,30,33)
InChIKeyYXMBRQCFGCJDCE-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.07
Rot. Bonds8

About N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide

N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide (PubChem CID 110828028) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide
PubChem CID110828028
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC NameN-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide
SMILESCc1cccc(NC(=O)c2oc3ccccc3c2NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C28H27N3O5S/c1-19-7-6-8-21(17-19)30-28(33)27-26(23-9-2-3-10-25(23)36-27)29-18-24(32)20-11-13-22(14-12-20)37(34,35)31-15-4-5-16-31/h2-3,6-14,17,29H,4-5,15-16,18H2,1H3,(H,30,33)
InChIKeyYXMBRQCFGCJDCE-UHFFFAOYSA-N
XLogP5.07
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828005
N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide
CID 16814893
2-(3-methylanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824087
3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
CID 110829952
N-(3-chlorophenyl)-3-[[2-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-oxoethyl]amino]-1-benzofuran-2-carboxamide
CID 110829261
4-(azepan-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 71904572
2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828965
2-[[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110829004
3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 2373627
2-(3-acetylanilino)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824072
3-[(2,4-dichlorophenyl)methylamino]-N-(3-methylphenyl)-1-benzofuran-2-carboxamide
CID 110826674
N-(3-chlorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1-benzofuran-2-carboxamide
CID 110827753

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide (CID 110828028) is N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide is Cc1cccc(NC(=O)c2oc3ccccc3c2NCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide?
The InChIKey is YXMBRQCFGCJDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-19-7-6-8-21(17-19)30-28(33)27-26(23-9-2-3-10-25(23)36-27)29-18-24(32)20-11-13-22(14-12-20)37(34,35)31-15-4-5-16-31/h2-3,6-14,17,29H,4-5,15-16,18H2,1H3,(H,30,33).
What are the key properties of N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide?
N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 110828028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).