N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide

C26H23N3O4S — CID 42379330

IUPACN-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2cnn(-c4ccccc4)c2)C3)cc1
InChIInChI=1S/C26H23N3O4S/c1-34(31,32)23-12-10-18(11-13-23)24-9-5-6-19-14-22(33-25(19)24)16-27-26(30)20-15-28-29(17-20)21-7-3-2-4-8-21/h2-13,15,17,22H,14,16H2,1H3,(H,27,30)/t22-/m0/s1
InChIKeyJASZQWOAGYZUHH-QFIPXVFZSA-N
MW473.55 g/mol
LogP3.68
Rot. Bonds6

About N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide

N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide (PubChem CID 42379330) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide
PubChem CID42379330
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC NameN-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2cnn(-c4ccccc4)c2)C3)cc1
InChIInChI=1S/C26H23N3O4S/c1-34(31,32)23-12-10-18(11-13-23)24-9-5-6-19-14-22(33-25(19)24)16-27-26(30)20-15-28-29(17-20)21-7-3-2-4-8-21/h2-13,15,17,22H,14,16H2,1H3,(H,27,30)/t22-/m0/s1
InChIKeyJASZQWOAGYZUHH-QFIPXVFZSA-N
XLogP3.68
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 45188090
N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 42376938
2-cyclopropyl-N-[[(2R)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]acetamide
CID 26399304
N-[(4-fluoro-7-pyrimidin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylpyrazole-4-carboxamide
CID 45243143
N-[(7-pyrazin-2-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 45190536
3-(4-bromopyrazol-1-yl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzamide
CID 47081921
methyl 3-[(7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methylcarbamoyl]benzoate
CID 45234496
3-(3-methylphenyl)-N-[[(2R)-7-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]benzamide
CID 42246342
4-methyl-N-[(7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-1,3-oxazole-5-carboxamide
CID 45230085
N-[[(2R)-7-pyridin-4-yl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 42246567
1-methyl-N-[(7-pyridin-3-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]pyrazole-3-carboxamide
CID 45166516
5-acetyl-N-[[7-(4-carbamoylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]thiophene-3-carboxamide
CID 126463924

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide (CID 42379330) is N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide is CS(=O)(=O)c1ccc(-c2cccc3c2O[C@H](CNC(=O)c2cnn(-c4ccccc4)c2)C3)cc1.
What is the InChIKey of N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide?
The InChIKey is JASZQWOAGYZUHH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-34(31,32)23-12-10-18(11-13-23)24-9-5-6-19-14-22(33-25(19)24)16-27-26(30)20-15-28-29(17-20)21-7-3-2-4-8-21/h2-13,15,17,22H,14,16H2,1H3,(H,27,30)/t22-/m0/s1.
What are the key properties of N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide?
N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 473.55 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-7-(4-methylsulfonylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 42379330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).