methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate

C18H16N2O4S — CID 44606894

IUPACmethyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate
SMILES[H]/N=c1/c(S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c2ccccn12
InChIInChI=1S/C18H16N2O4S/c1-12-6-8-13(9-7-12)25(22,23)16-11-14(18(21)24-2)15-5-3-4-10-20(15)17(16)19/h3-11,19H,1-2H3/b19-17-
InChIKeyPBWXHJWOHUQFLG-ZPHPHTNESA-N
MW356.40 g/mol
LogP2.35
Rot. Bonds3

About methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate

methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate (PubChem CID 44606894) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate
PubChem CID44606894
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namemethyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate
SMILES[H]/N=c1/c(S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c2ccccn12
InChIInChI=1S/C18H16N2O4S/c1-12-6-8-13(9-7-12)25(22,23)16-11-14(18(21)24-2)15-5-3-4-10-20(15)17(16)19/h3-11,19H,1-2H3/b19-17-
InChIKeyPBWXHJWOHUQFLG-ZPHPHTNESA-N
XLogP2.35
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(4-methylbenzoyl)indolizine-1-carboxylate
CID 51056212
methyl 3-chloroindolizine-1-carboxylate
CID 102287159
methyl 3-(3-methylbenzoyl)indolizine-1-carboxylate
CID 54764304
methyl 1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 10947463
methyl 3-(4-methoxyphenyl)-4-oxoquinolizine-1-carboxylate
CID 101390066
methyl 5-methylindolizine-8-carboxylate
CID 134433925
methyl 3-[1-(4-tert-butylphenyl)ethenyl]indolizine-1-carboxylate
CID 102172690
7-butan-2-yl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3305782
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633
7-hexyl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3370554
methyl 2-[(Z)-[[4-(4-methylphenyl)sulfonylphenyl]hydrazinylidene]methyl]benzoate
CID 8979814
2-(4-methylphenyl)sulfonylbenzenesulfonate
CID 22251002

Frequently Asked Questions

What is the IUPAC name of methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate?
The IUPAC name of methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate (CID 44606894) is methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate.
What is the SMILES notation for methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate?
The canonical SMILES for methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate is [H]/N=c1/c(S(=O)(=O)c2ccc(C)cc2)cc(C(=O)OC)c2ccccn12.
What is the InChIKey of methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate?
The InChIKey is PBWXHJWOHUQFLG-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-12-6-8-13(9-7-12)25(22,23)16-11-14(18(21)24-2)15-5-3-4-10-20(15)17(16)19/h3-11,19H,1-2H3/b19-17-.
What are the key properties of methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate?
methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-imino-3-(4-methylphenyl)sulfonylquinolizine-1-carboxylate is sourced from PubChem (CID 44606894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).