N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide

C22H20N2O3S — CID 71819528

IUPACN-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C22H20N2O3S/c25-22(24-15-18-6-4-5-7-19(18)16-24)23-14-17-10-12-21(13-11-17)28(26,27)20-8-2-1-3-9-20/h1-13H,14-16H2,(H,23,25)
InChIKeyHVOYCRDUPXJFLU-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.74
Rot. Bonds4

About N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide

N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 71819528) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID71819528
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC NameN-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C22H20N2O3S/c25-22(24-15-18-6-4-5-7-19(18)16-24)23-14-17-10-12-21(13-11-17)28(26,27)20-8-2-1-3-9-20/h1-13H,14-16H2,(H,23,25)
InChIKeyHVOYCRDUPXJFLU-UHFFFAOYSA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide (CID 71819528) is N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)N1Cc2ccccc2C1.
What is the InChIKey of N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is HVOYCRDUPXJFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-22(24-15-18-6-4-5-7-19(18)16-24)23-14-17-10-12-21(13-11-17)28(26,27)20-8-2-1-3-9-20/h1-13H,14-16H2,(H,23,25).
What are the key properties of N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide?
N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzenesulfonyl)phenyl]methyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 71819528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).