tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

C18H23N3O4S — CID 141343221

IUPACtert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCc1cccc(S(=O)(=O)c2nc3c([nH]2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C18H23N3O4S/c1-12-6-5-7-13(10-12)26(23,24)16-19-14-8-9-21(11-15(14)20-16)17(22)25-18(2,3)4/h5-7,10H,8-9,11H2,1-4H3,(H,19,20)
InChIKeyCEAKYHWNHOGRTD-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.84
Rot. Bonds2

About tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 141343221) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
PubChem CID141343221
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nametert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
SMILESCc1cccc(S(=O)(=O)c2nc3c([nH]2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C18H23N3O4S/c1-12-6-5-7-13(10-12)26(23,24)16-19-14-8-9-21(11-15(14)20-16)17(22)25-18(2,3)4/h5-7,10H,8-9,11H2,1-4H3,(H,19,20)
InChIKeyCEAKYHWNHOGRTD-UHFFFAOYSA-N
XLogP2.84
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-ethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;ethane;molecular hydrogen
CID 162722493
tert-butyl 2-(6-bromo-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 175639913
tert-butyl 3-formyl-2-methyl-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridine-6-carboxylate
CID 82666899
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid
CID 158118137
tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
2-methoxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 167476434
tert-butyl 2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 124518676
tert-butyl 2-(3-chlorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 168510058
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid
CID 155970550
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 59152078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate (CID 141343221) is tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is Cc1cccc(S(=O)(=O)c2nc3c([nH]2)CN(C(=O)OC(C)(C)C)CC3)c1.
What is the InChIKey of tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is CEAKYHWNHOGRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-12-6-5-7-13(10-12)26(23,24)16-19-14-8-9-21(11-15(14)20-16)17(22)25-18(2,3)4/h5-7,10H,8-9,11H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 141343221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).