(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide

C26H28N2O4S — CID 66846804

IUPAC(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCc2cccc(O)c2)cc1
InChIInChI=1S/C26H28N2O4S/c1-26(2,3)20-11-13-22(14-12-20)33(31,32)28-23-10-5-4-8-19(23)16-24(28)25(30)27-17-18-7-6-9-21(29)15-18/h4-15,24,29H,16-17H2,1-3H3,(H,27,30)/t24-/m0/s1
InChIKeyOZICMTAKIIDJEM-DEOSSOPVSA-N
MW464.59 g/mol
LogP4.13
Rot. Bonds5

About (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide

(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 66846804) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide
PubChem CID66846804
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCc2cccc(O)c2)cc1
InChIInChI=1S/C26H28N2O4S/c1-26(2,3)20-11-13-22(14-12-20)33(31,32)28-23-10-5-4-8-19(23)16-24(28)25(30)27-17-18-7-6-9-21(29)15-18/h4-15,24,29H,16-17H2,1-3H3,(H,27,30)/t24-/m0/s1
InChIKeyOZICMTAKIIDJEM-DEOSSOPVSA-N
XLogP4.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
CID 66846126
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydroindole-2-carboxamide
CID 66846545
(2S)-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 66845565
methyl 4-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
CID 69208733
4-[[[(2S)-1-[4-[2-methyl-5-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoic acid
CID 69208740
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide
CID 66846144
methyl 1-(4-hydroxyphenyl)sulfonyl-2,3-dihydroindole-2-carboxylate
CID 67437069
methyl 4-[[[(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
CID 69213858
N-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonyl-2,3-dihydroindole-2-carboxamide
CID 18714977
tert-butyl 2-[[[(2S)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonyl-2,3-dihydroindole-2-carbonyl]amino]methyl]benzoate
CID 69211988
benzyl N-[1-(4-tert-butylphenyl)sulfonyl-2-(2-phenylethylcarbamoyl)-2,3-dihydroindol-7-yl]carbamate
CID 66845786
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethyl-2,3-dihydroindole-2-carboxamide
CID 41429174

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide (CID 66846804) is (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)N2c3ccccc3C[C@H]2C(=O)NCc2cccc(O)c2)cc1.
What is the InChIKey of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide?
The InChIKey is OZICMTAKIIDJEM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-26(2,3)20-11-13-22(14-12-20)33(31,32)28-23-10-5-4-8-19(23)16-24(28)25(30)27-17-18-7-6-9-21(29)15-18/h4-15,24,29H,16-17H2,1-3H3,(H,27,30)/t24-/m0/s1.
What are the key properties of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide?
(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[(3-hydroxyphenyl)methyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 66846804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).