N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide

C32H34N4O4S — CID 136836711

IUPACN-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)/N=N/c3c(O)n(Cc4ccccc4)c4ccccc34)cc2)C1
InChIInChI=1S/C32H34N4O4S/c1-31(2)17-24-18-32(3,20-31)21-36(24)41(39,40)25-15-13-23(14-16-25)29(37)34-33-28-26-11-7-8-12-27(26)35(30(28)38)19-22-9-5-4-6-10-22/h4-16,24,38H,17-21H2,1-3H3/b34-33+/t24-,32+/m0/s1
InChIKeyKNFIVLMGYUCFGO-NDBQFGLNSA-N
MW570.72 g/mol
LogP6.91
Rot. Bonds6

About N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide

N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide (PubChem CID 136836711) has the molecular formula C32H34N4O4S and a molecular weight of 570.72 g/mol. Its IUPAC name is N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide.

Molecular Properties

Compound NameN-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
PubChem CID136836711
Molecular FormulaC32H34N4O4S
Molecular Weight570.72 g/mol
Exact Mass570.23
IUPAC NameN-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)/N=N/c3c(O)n(Cc4ccccc4)c4ccccc34)cc2)C1
InChIInChI=1S/C32H34N4O4S/c1-31(2)17-24-18-32(3,20-31)21-36(24)41(39,40)25-15-13-23(14-16-25)29(37)34-33-28-26-11-7-8-12-27(26)35(30(28)38)19-22-9-5-4-6-10-22/h4-16,24,38H,17-21H2,1-3H3/b34-33+/t24-,32+/m0/s1
InChIKeyKNFIVLMGYUCFGO-NDBQFGLNSA-N
XLogP6.91
TPSA104.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide
CID 135882517
N-[2-hydroxy-1-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-4-methoxybenzamide
CID 136886928
4-amino-N-(1-benzyl-2-hydroxyindol-3-yl)iminobenzamide
CID 2642096
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-iodobenzamide
CID 4264049
4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzoic acid
CID 3705367
6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 60639753
(1S,5S)-6-(benzenesulfonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 124544612
4-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzoate
CID 2310299
N-[2-hydroxy-1-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]imino-2-methoxybenzamide
CID 136806368
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-chloro-3-nitrobenzamide
CID 3702673
N-(1-benzyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 1098392
N-[2-hydroxy-1-[(3-nitrophenyl)methyl]indol-3-yl]iminobenzamide
CID 1016399

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
The IUPAC name of N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide (CID 136836711) is N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide.
What is the SMILES notation for N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
The canonical SMILES for N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide is CC1(C)C[C@H]2C[C@@](C)(CN2S(=O)(=O)c2ccc(C(=O)/N=N/c3c(O)n(Cc4ccccc4)c4ccccc34)cc2)C1.
What is the InChIKey of N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
The InChIKey is KNFIVLMGYUCFGO-NDBQFGLNSA-N. The full InChI is InChI=1S/C32H34N4O4S/c1-31(2)17-24-18-32(3,20-31)21-36(24)41(39,40)25-15-13-23(14-16-25)29(37)34-33-28-26-11-7-8-12-27(26)35(30(28)38)19-22-9-5-4-6-10-22/h4-16,24,38H,17-21H2,1-3H3/b34-33+/t24-,32+/m0/s1.
What are the key properties of N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide?
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide has a molecular weight of 570.72 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-[[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]sulfonyl]benzamide is sourced from PubChem (CID 136836711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).