tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate

C22H31NO4S — CID 46703981

IUPACtert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC=C(C(=O)OC(C)(C)C)[C@@H]2C2CCCCC2)cc1
InChIInChI=1S/C22H31NO4S/c1-16-10-12-18(13-11-16)28(25,26)23-15-14-19(21(24)27-22(2,3)4)20(23)17-8-6-5-7-9-17/h10-14,17,20H,5-9,15H2,1-4H3/t20-/m0/s1
InChIKeyQINUQEMMSQTMRT-FQEVSTJZSA-N
MW405.56 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate

tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 46703981) has the molecular formula C22H31NO4S and a molecular weight of 405.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
PubChem CID46703981
Molecular FormulaC22H31NO4S
Molecular Weight405.56 g/mol
Exact Mass405.20
IUPAC Nametert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC=C(C(=O)OC(C)(C)C)[C@@H]2C2CCCCC2)cc1
InChIInChI=1S/C22H31NO4S/c1-16-10-12-18(13-11-16)28(25,26)23-15-14-19(21(24)27-22(2,3)4)20(23)17-8-6-5-7-9-17/h10-14,17,20H,5-9,15H2,1-4H3/t20-/m0/s1
InChIKeyQINUQEMMSQTMRT-FQEVSTJZSA-N
XLogP4.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S,6S)-6-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610137
ethyl (2S,6S)-6-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610162
(2S,5R)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263551
(2S,5R)-5-ethyl-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263572
(2S,5R)-5-butyl-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263573
(2S,5R)-5-(cyclopentylmethyl)-2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263575
(2S,5R)-5-(cyclopentylmethyl)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylic acid
CID 44263587
ethyl (2S,6S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359091
Ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359096
Ethyl 1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359105
Ethyl 2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359106
Ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359111

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate (CID 46703981) is tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is Cc1ccc(S(=O)(=O)N2CC=C(C(=O)OC(C)(C)C)[C@@H]2C2CCCCC2)cc1.
What is the InChIKey of tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is QINUQEMMSQTMRT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31NO4S/c1-16-10-12-18(13-11-16)28(25,26)23-15-14-19(21(24)27-22(2,3)4)20(23)17-8-6-5-7-9-17/h10-14,17,20H,5-9,15H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate?
tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 405.56 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 46703981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).