methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate

C28H31N3O4S — CID 162374855

IUPACmethyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate
SMILESCOC(=O)c1cccc(C#CS(=O)(=O)Nc2ccc(CC3CCN(C)CC3)cc2C)c1-n1cccc1
InChIInChI=1S/C28H31N3O4S/c1-21-19-23(20-22-11-16-30(2)17-12-22)9-10-26(21)29-36(33,34)18-13-24-7-6-8-25(28(32)35-3)27(24)31-14-4-5-15-31/h4-10,14-15,19,22,29H,11-12,16-17,20H2,1-3H3
InChIKeyRGEFJRVHYGVJJN-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.21
Rot. Bonds6

About methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate

methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate (PubChem CID 162374855) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate
PubChem CID162374855
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Namemethyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate
SMILESCOC(=O)c1cccc(C#CS(=O)(=O)Nc2ccc(CC3CCN(C)CC3)cc2C)c1-n1cccc1
InChIInChI=1S/C28H31N3O4S/c1-21-19-23(20-22-11-16-30(2)17-12-22)9-10-26(21)29-36(33,34)18-13-24-7-6-8-25(28(32)35-3)27(24)31-14-4-5-15-31/h4-10,14-15,19,22,29H,11-12,16-17,20H2,1-3H3
InChIKeyRGEFJRVHYGVJJN-UHFFFAOYSA-N
XLogP4.21
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate?
The IUPAC name of methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate (CID 162374855) is methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate.
What is the SMILES notation for methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate?
The canonical SMILES for methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate is COC(=O)c1cccc(C#CS(=O)(=O)Nc2ccc(CC3CCN(C)CC3)cc2C)c1-n1cccc1.
What is the InChIKey of methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate?
The InChIKey is RGEFJRVHYGVJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-21-19-23(20-22-11-16-30(2)17-12-22)9-10-26(21)29-36(33,34)18-13-24-7-6-8-25(28(32)35-3)27(24)31-14-4-5-15-31/h4-10,14-15,19,22,29H,11-12,16-17,20H2,1-3H3.
What are the key properties of methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate?
methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate has a molecular weight of 505.64 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]phenyl]sulfamoyl]ethynyl]-2-pyrrol-1-ylbenzoate is sourced from PubChem (CID 162374855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).