2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide

C19H22N2O3S — CID 91106615

IUPAC2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(N)=O)cc3C2)cc1
InChIInChI=1S/C19H22N2O3S/c1-19(2,3)16-6-8-17(9-7-16)25(23,24)21-11-14-5-4-13(18(20)22)10-15(14)12-21/h4-10H,11-12H2,1-3H3,(H2,20,22)
InChIKeyZOXWIEBZJMTUDF-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.79
Rot. Bonds3

About 2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide

2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide (PubChem CID 91106615) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide
PubChem CID91106615
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(N)=O)cc3C2)cc1
InChIInChI=1S/C19H22N2O3S/c1-19(2,3)16-6-8-17(9-7-16)25(23,24)21-11-14-5-4-13(18(20)22)10-15(14)12-21/h4-10H,11-12H2,1-3H3,(H2,20,22)
InChIKeyZOXWIEBZJMTUDF-UHFFFAOYSA-N
XLogP2.79
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzenesulfonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82177450
2-methyl-1,3-dihydroisoindole-5-carboxamide
CID 84613951
5-carbamoyl-1,3-dihydroisoindole-2-carboxylic acid
CID 174890707
2-(4-tert-butylbenzoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110294078
N-[5-(benzenesulfonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-1-yl]-4-tert-butylbenzamide
CID 91160602
1-(4-tert-butylphenyl)sulfonylaziridine-2-carboxamide
CID 167345359
4-piperazin-1-ylsulfonylbenzamide
CID 7131265
3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene
CID 100934370
(4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 7920660
[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]urea
CID 9220162
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553
4-(3,5-dimethylpiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119980481

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide (CID 91106615) is 2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(N)=O)cc3C2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is ZOXWIEBZJMTUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-19(2,3)16-6-8-17(9-7-16)25(23,24)21-11-14-5-4-13(18(20)22)10-15(14)12-21/h4-10H,11-12H2,1-3H3,(H2,20,22).
What are the key properties of 2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide?
2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 91106615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).