1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide

C22H24N2O4S — CID 55961916

IUPAC1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide
SMILESCOc1ccc(-n2c(C)cc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)c2C)cc1
InChIInChI=1S/C22H24N2O4S/c1-15-13-21(16(2)24(15)18-7-9-19(28-3)10-8-18)22(25)23-14-17-5-11-20(12-6-17)29(4,26)27/h5-13H,14H2,1-4H3,(H,23,25)
InChIKeyXYIQLBKIHUNBHZ-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.44
Rot. Bonds6

About 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide

1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide (PubChem CID 55961916) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide
PubChem CID55961916
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide
SMILESCOc1ccc(-n2c(C)cc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)c2C)cc1
InChIInChI=1S/C22H24N2O4S/c1-15-13-21(16(2)24(15)18-7-9-19(28-3)10-8-18)22(25)23-14-17-5-11-20(12-6-17)29(4,26)27/h5-13H,14H2,1-4H3,(H,23,25)
InChIKeyXYIQLBKIHUNBHZ-UHFFFAOYSA-N
XLogP3.44
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrole-3-carboxamide
CID 35353199
ethyl (NZ)-N-[amino-[4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
CID 53258910
2-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]acetic acid
CID 119171465
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 55972659
1-(4-methoxyphenyl)-2,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrrole-3-carboxamide
CID 24617865
1-(3-methoxyphenyl)-2,5-dimethyl-N-[(4-nitrophenyl)methyl]pyrrole-3-carboxamide
CID 55982368
1-(4-methoxyphenyl)-2,5-dimethyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]pyrrole-3-carboxamide
CID 166191414
N-[(4-methoxyphenyl)methyl]-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86928811
N-benzyl-5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7307045
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8820715
1-(4-methoxyphenyl)-2,5-dimethyl-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]pyrrole-3-carboxamide
CID 24560064
N-[2-(4-methoxyphenoxy)ethyl]-2,5-dimethyl-1-phenylpyrrole-3-carboxamide
CID 6736808

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide (CID 55961916) is 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide is COc1ccc(-n2c(C)cc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)c2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide?
The InChIKey is XYIQLBKIHUNBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-15-13-21(16(2)24(15)18-7-9-19(28-3)10-8-18)22(25)23-14-17-5-11-20(12-6-17)29(4,26)27/h5-13H,14H2,1-4H3,(H,23,25).
What are the key properties of 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide?
1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 55961916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).