(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide

C21H24N2O5S — CID 9091567

IUPAC(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3O2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H24N2O5S/c1-2-27-18-10-9-16(14-20(18)29(25,26)23-11-5-6-12-23)22-21(24)19-13-15-7-3-4-8-17(15)28-19/h3-4,7-10,14,19H,2,5-6,11-13H2,1H3,(H,22,24)/t19-/m0/s1
InChIKeyCAFPNXGYKLPZCM-IBGZPJMESA-N
MW416.50 g/mol
LogP2.81
Rot. Bonds6

About (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 9091567) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID9091567
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3O2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H24N2O5S/c1-2-27-18-10-9-16(14-20(18)29(25,26)23-11-5-6-12-23)22-21(24)19-13-15-7-3-4-8-17(15)28-19/h3-4,7-10,14,19H,2,5-6,11-13H2,1H3,(H,22,24)/t19-/m0/s1
InChIKeyCAFPNXGYKLPZCM-IBGZPJMESA-N
XLogP2.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26690500
(2R)-N-(4-ethoxy-3-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8531124
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 55414019
(2S,5R)-5-(aminomethyl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)oxolane-2-carboxamide
CID 120784202
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide;hydrochloride
CID 119270305
(2S)-N-(4-methoxy-3-sulfamoylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9088486
N-(4-ethoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089338
(2S,4S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylpiperidine-4-carboxamide
CID 120618053
4-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-1-N,1-N-diethylpiperidine-1,4-dicarboxamide
CID 46446491
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 26189255
2-bromo-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26795556

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 9091567) is (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide is CCOc1ccc(NC(=O)[C@@H]2Cc3ccccc3O2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is CAFPNXGYKLPZCM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-2-27-18-10-9-16(14-20(18)29(25,26)23-11-5-6-12-23)22-21(24)19-13-15-7-3-4-8-17(15)28-19/h3-4,7-10,14,19H,2,5-6,11-13H2,1H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9091567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).