methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate

C19H22N2O4S — CID 53027672

IUPACmethyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C19H22N2O4S/c1-14-18(13-17(20(14)2)19(22)25-3)26(23,24)21-11-9-16(10-12-21)15-7-5-4-6-8-15/h4-9,13H,10-12H2,1-3H3
InChIKeyXHDXYXUCMACLLX-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.60
Rot. Bonds4

About methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate

methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate (PubChem CID 53027672) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate
PubChem CID53027672
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C19H22N2O4S/c1-14-18(13-17(20(14)2)19(22)25-3)26(23,24)21-11-9-16(10-12-21)15-7-5-4-6-8-15/h4-9,13H,10-12H2,1-3H3
InChIKeyXHDXYXUCMACLLX-UHFFFAOYSA-N
XLogP2.60
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069044
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 8795280
methyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069031
methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069077
(E)-3-[3,4-dimethoxy-5-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]prop-2-enoic acid
CID 2445224
1-(2-chlorophenyl)sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 3819741
methyl 4-chlorosulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 83488420
methyl 3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylate
CID 3381473
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-4-phenyl-3,6-dihydro-2H-pyridine
CID 35327621
ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 53025954
ethyl 4-(azepan-1-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069155
methyl 4-[(1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carbonyl)amino]benzoate
CID 53068920

Frequently Asked Questions

What is the IUPAC name of methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate (CID 53027672) is methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c(C)n1C.
What is the InChIKey of methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate?
The InChIKey is XHDXYXUCMACLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-14-18(13-17(20(14)2)19(22)25-3)26(23,24)21-11-9-16(10-12-21)15-7-5-4-6-8-15/h4-9,13H,10-12H2,1-3H3.
What are the key properties of methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate?
methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]pyrrole-2-carboxylate is sourced from PubChem (CID 53027672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).