N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C21H16FN3O3S — CID 66613538

IUPACN-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1)c1cc2cnccc2[nH]1
InChIInChI=1S/C21H16FN3O3S/c22-16-3-7-18(8-4-16)29(27,28)17-5-1-14(2-6-17)12-24-21(26)20-11-15-13-23-10-9-19(15)25-20/h1-11,13,25H,12H2,(H,24,26)
InChIKeyDVPNRFVZJMAEBA-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.46
Rot. Bonds5

About N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 66613538) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID66613538
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC NameN-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1)c1cc2cnccc2[nH]1
InChIInChI=1S/C21H16FN3O3S/c22-16-3-7-18(8-4-16)29(27,28)17-5-1-14(2-6-17)12-24-21(26)20-11-15-13-23-10-9-19(15)25-20/h1-11,13,25H,12H2,(H,24,26)
InChIKeyDVPNRFVZJMAEBA-UHFFFAOYSA-N
XLogP3.46
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 66613538) is N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1)c1cc2cnccc2[nH]1.
What is the InChIKey of N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is DVPNRFVZJMAEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c22-16-3-7-18(8-4-16)29(27,28)17-5-1-14(2-6-17)12-24-21(26)20-11-15-13-23-10-9-19(15)25-20/h1-11,13,25H,12H2,(H,24,26).
What are the key properties of N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)sulfonylphenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 66613538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).