1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C23H25FN2O4S — CID 45278858

IUPAC1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(F)ccc1-n1c(C[C@H](C)O)cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C23H25FN2O4S/c1-14-11-17(24)5-10-22(14)26-16(3)21(13-19(26)12-15(2)27)23(28)25-18-6-8-20(9-7-18)31(4,29)30/h5-11,13,15,27H,12H2,1-4H3,(H,25,28)/t15-/m0/s1
InChIKeyMJGXNSYWRGMXJC-HNNXBMFYSA-N
MW444.53 g/mol
LogP3.81
Rot. Bonds6

About 1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 45278858) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID45278858
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(F)ccc1-n1c(C[C@H](C)O)cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C23H25FN2O4S/c1-14-11-17(24)5-10-22(14)26-16(3)21(13-19(26)12-15(2)27)23(28)25-18-6-8-20(9-7-18)31(4,29)30/h5-11,13,15,27H,12H2,1-4H3,(H,25,28)/t15-/m0/s1
InChIKeyMJGXNSYWRGMXJC-HNNXBMFYSA-N
XLogP3.81
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 45278858) is 1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1cc(F)ccc1-n1c(C[C@H](C)O)cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c1C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is MJGXNSYWRGMXJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-14-11-17(24)5-10-22(14)26-16(3)21(13-19(26)12-15(2)27)23(28)25-18-6-8-20(9-7-18)31(4,29)30/h5-11,13,15,27H,12H2,1-4H3,(H,25,28)/t15-/m0/s1.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 45278858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).