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

C20H29NO4S — CID 46703979

IUPACtert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC=C(C(=O)OC(C)(C)C)[C@@H]2CC(C)C)cc1
InChIInChI=1S/C20H29NO4S/c1-14(2)13-18-17(19(22)25-20(4,5)6)11-12-21(18)26(23,24)16-9-7-15(3)8-10-16/h7-11,14,18H,12-13H2,1-6H3/t18-/m0/s1
InChIKeySSSVCXMZFZVGJU-SFHVURJKSA-N
MW379.52 g/mol
LogP3.68
Rot. Bonds5

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

tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate (PubChem CID 46703979) has the molecular formula C20H29NO4S and a molecular weight of 379.52 g/mol. Its IUPAC name is tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate
PubChem CID46703979
Molecular FormulaC20H29NO4S
Molecular Weight379.52 g/mol
Exact Mass379.18
IUPAC Nametert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC=C(C(=O)OC(C)(C)C)[C@@H]2CC(C)C)cc1
InChIInChI=1S/C20H29NO4S/c1-14(2)13-18-17(19(22)25-20(4,5)6)11-12-21(18)26(23,24)16-9-7-15(3)8-10-16/h7-11,14,18H,12-13H2,1-6H3/t18-/m0/s1
InChIKeySSSVCXMZFZVGJU-SFHVURJKSA-N
XLogP3.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(benzenesulfonyl)-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359115
ethyl 2-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 6610045
ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610083
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate
CID 6610086
ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610087
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359095
ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359202
ethyl (6S)-6-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 53384260
ethyl 1-(4-methylbenzenesulfonyl)-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 6610084
ethyl (2R,5R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-yl-2,5-dihydropyrrole-3-carboxylate
CID 6610081
ethyl (2S,5R)-5-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 12177362
ethyl (2S,6S)-1-(4-methylphenyl)sulfonyl-2-phenyl-6-prop-2-enyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359088

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate (CID 46703979) is tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate is Cc1ccc(S(=O)(=O)N2CC=C(C(=O)OC(C)(C)C)[C@@H]2CC(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is SSSVCXMZFZVGJU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29NO4S/c1-14(2)13-18-17(19(22)25-20(4,5)6)11-12-21(18)26(23,24)16-9-7-15(3)8-10-16/h7-11,14,18H,12-13H2,1-6H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate?
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 379.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-2-(2-methylpropyl)-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 46703979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).