N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide

C27H25N3O5S — CID 16814893

IUPACN-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C27H25N3O5S/c1-18-8-12-20(13-9-18)28-27(32)25-24(22-6-2-3-7-23(22)35-25)29-26(31)19-10-14-21(15-11-19)36(33,34)30-16-4-5-17-30/h2-3,6-15H,4-5,16-17H2,1H3,(H,28,32)(H,29,31)
InChIKeyOHMMSMRCYQXZDF-UHFFFAOYSA-N
MW503.58 g/mol
LogP5.03
Rot. Bonds6

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

N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide (PubChem CID 16814893) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide
PubChem CID16814893
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC NameN-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIInChI=1S/C27H25N3O5S/c1-18-8-12-20(13-9-18)28-27(32)25-24(22-6-2-3-7-23(22)35-25)29-26(31)19-10-14-21(15-11-19)36(33,34)30-16-4-5-17-30/h2-3,6-15H,4-5,16-17H2,1H3,(H,28,32)(H,29,31)
InChIKeyOHMMSMRCYQXZDF-UHFFFAOYSA-N
XLogP5.03
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 2373627
N-(3-methylphenyl)-3-[[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]amino]-1-benzofuran-2-carboxamide
CID 110828028
N-(4-ethylphenyl)-3-[(4-methylbenzoyl)amino]-1-benzofuran-2-carboxamide
CID 7501787
2-[[2-(4-methylbenzoyl)-1-benzofuran-3-yl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828005
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-1-benzofuran-2-carboxamide
CID 18558792
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
3-[(4-ethoxybenzoyl)amino]-N-(4-methylphenyl)-1-benzofuran-2-carboxamide
CID 20875380
3-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-1-benzofuran-2-carboxamide
CID 2139142
N-(4-acetylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 650028
ethyl 3-[[4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoyl]amino]-1-benzofuran-2-carboxylate
CID 42427921

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide (CID 16814893) is N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide?
The InChIKey is OHMMSMRCYQXZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-18-8-12-20(13-9-18)28-27(32)25-24(22-6-2-3-7-23(22)35-25)29-26(31)19-10-14-21(15-11-19)36(33,34)30-16-4-5-17-30/h2-3,6-15H,4-5,16-17H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide?
N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 16814893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).