N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide

C22H21FN2O3S — CID 46890293

IUPACN-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)c1ccc[nH]1
InChIInChI=1S/C22H21FN2O3S/c23-17-6-2-7-18(13-17)29(27,28)19-9-10-20-15(12-19)4-1-5-16(20)14-25-22(26)21-8-3-11-24-21/h2-3,6-13,16,24H,1,4-5,14H2,(H,25,26)/t16-/m0/s1
InChIKeyURBDMKKVFOMBMB-INIZCTEOSA-N
MW412.49 g/mol
LogP3.84
Rot. Bonds5

About N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide

N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 46890293) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID46890293
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC NameN-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)c1ccc[nH]1
InChIInChI=1S/C22H21FN2O3S/c23-17-6-2-7-18(13-17)29(27,28)19-9-10-20-15(12-19)4-1-5-16(20)14-25-22(26)21-8-3-11-24-21/h2-3,6-13,16,24H,1,4-5,14H2,(H,25,26)/t16-/m0/s1
InChIKeyURBDMKKVFOMBMB-INIZCTEOSA-N
XLogP3.84
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide (CID 46890293) is N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide is O=C(NC[C@@H]1CCCc2cc(S(=O)(=O)c3cccc(F)c3)ccc21)c1ccc[nH]1.
What is the InChIKey of N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is URBDMKKVFOMBMB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c23-17-6-2-7-18(13-17)29(27,28)19-9-10-20-15(12-19)4-1-5-16(20)14-25-22(26)21-8-3-11-24-21/h2-3,6-13,16,24H,1,4-5,14H2,(H,25,26)/t16-/m0/s1.
What are the key properties of N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide?
N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 46890293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).