tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate

C27H28N2O4S — CID 132851200

IUPACtert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate
SMILESC=C(c1ccccc1)C1N(C(=O)OC(C)(C)C)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H28N2O4S/c1-19-15-17-22(18-16-19)34(31,32)29-24-14-10-9-13-23(24)28(26(30)33-27(3,4)5)25(29)20(2)21-11-7-6-8-12-21/h6-18,25H,2H2,1,3-5H3
InChIKeyAOVRTOSCUHUKJT-UHFFFAOYSA-N
MW476.60 g/mol
LogP5.98
Rot. Bonds4

About tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate

tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate (PubChem CID 132851200) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate
PubChem CID132851200
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Nametert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate
SMILESC=C(c1ccccc1)C1N(C(=O)OC(C)(C)C)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H28N2O4S/c1-19-15-17-22(18-16-19)34(31,32)29-24-14-10-9-13-23(24)28(26(30)33-27(3,4)5)25(29)20(2)21-11-7-6-8-12-21/h6-18,25H,2H2,1,3-5H3
InChIKeyAOVRTOSCUHUKJT-UHFFFAOYSA-N
XLogP5.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316
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CID 139092199
3-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)-1,3-oxazolidin-2-one
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tert-butyl (2S,5S)-3,5-dimethyl-4-oxo-2-(1-phenylethenyl)imidazolidine-1-carboxylate
CID 42603539
[2-[4-(diethylamino)phenyl]-3-(4-methylphenyl)sulfonyl-2H-benzimidazol-1-yl]-phenylmethanone
CID 17340817
(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
CID 100958577
1-(4-methylphenyl)sulfonyl-2-prop-1-en-2-yl-2,3-dihydroindole
CID 10519271
1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)-3,4-dihydro-2H-quinolin-4-ol
CID 122202753
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
CID 15422060
tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11762861
tert-butyl (2R,3R)-3-bromo-1-(4-methylphenyl)sulfonyl-4-oxo-2-propyl-2H-quinoline-3-carboxylate
CID 102194220
(3R,4R)-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)piperidin-4-ol
CID 177395494

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate (CID 132851200) is tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate is C=C(c1ccccc1)C1N(C(=O)OC(C)(C)C)c2ccccc2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate?
The InChIKey is AOVRTOSCUHUKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-19-15-17-22(18-16-19)34(31,32)29-24-14-10-9-13-23(24)28(26(30)33-27(3,4)5)25(29)20(2)21-11-7-6-8-12-21/h6-18,25H,2H2,1,3-5H3.
What are the key properties of tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate?
tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methylphenyl)sulfonyl-2-(1-phenylethenyl)-2H-benzimidazole-1-carboxylate is sourced from PubChem (CID 132851200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).