N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide

C27H33NO4S — CID 54136778

IUPACN-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)CC2c3cc(NC(=O)C4CC5CCC4CC5)ccc3CC2O)cc1
InChIInChI=1S/C27H33NO4S/c1-2-17-5-11-22(12-6-17)33(31,32)16-25-23-15-21(10-9-20(23)14-26(25)29)28-27(30)24-13-18-3-7-19(24)8-4-18/h5-6,9-12,15,18-19,24-26,29H,2-4,7-8,13-14,16H2,1H3,(H,28,30)
InChIKeyNYGSQUADAYTTKT-UHFFFAOYSA-N
MW467.63 g/mol
LogP4.49
Rot. Bonds6

About N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide

N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide (PubChem CID 54136778) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide
PubChem CID54136778
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC NameN-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)CC2c3cc(NC(=O)C4CC5CCC4CC5)ccc3CC2O)cc1
InChIInChI=1S/C27H33NO4S/c1-2-17-5-11-22(12-6-17)33(31,32)16-25-23-15-21(10-9-20(23)14-26(25)29)28-27(30)24-13-18-3-7-19(24)8-4-18/h5-6,9-12,15,18-19,24-26,29H,2-4,7-8,13-14,16H2,1H3,(H,28,30)
InChIKeyNYGSQUADAYTTKT-UHFFFAOYSA-N
XLogP4.49
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,4S)-N-(4-butylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 7102723
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 6952943
2-[(4-ethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54918615
1-N-[4-(diethylamino)phenyl]-2-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142108
N-[4-(2-bromoethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 114310290
N-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151854
ethyl 4-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 7302295
(3R)-N-(4-ethylphenyl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447063
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 55445819
(1R,2S)-N-(4-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 100939209
(1R,2R,4S)-N-(4-ethoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 839866

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide?
The IUPAC name of N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide (CID 54136778) is N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide.
What is the SMILES notation for N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide?
The canonical SMILES for N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide is CCc1ccc(S(=O)(=O)CC2c3cc(NC(=O)C4CC5CCC4CC5)ccc3CC2O)cc1.
What is the InChIKey of N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide?
The InChIKey is NYGSQUADAYTTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4S/c1-2-17-5-11-22(12-6-17)33(31,32)16-25-23-15-21(10-9-20(23)14-26(25)29)28-27(30)24-13-18-3-7-19(24)8-4-18/h5-6,9-12,15,18-19,24-26,29H,2-4,7-8,13-14,16H2,1H3,(H,28,30).
What are the key properties of N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide?
N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide has a molecular weight of 467.63 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-ethylphenyl)sulfonylmethyl]-2-hydroxy-2,3-dihydro-1H-inden-5-yl]bicyclo[2.2.2]octane-2-carboxamide is sourced from PubChem (CID 54136778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).