N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C17H19BrFN3O4S — CID 55580182

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
InChIInChI=1S/C17H19BrFN3O4S/c1-21(11-12-8-13(18)2-3-15(12)19)17(23)16-9-14(10-20-16)27(24,25)22-4-6-26-7-5-22/h2-3,8-10,20H,4-7,11H2,1H3
InChIKeyDDFTWOCGIQQNIT-UHFFFAOYSA-N
MW460.33 g/mol
LogP2.21
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 55580182) has the molecular formula C17H19BrFN3O4S and a molecular weight of 460.33 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID55580182
Molecular FormulaC17H19BrFN3O4S
Molecular Weight460.33 g/mol
Exact Mass459.03
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCN(Cc1cc(Br)ccc1F)C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1
InChIInChI=1S/C17H19BrFN3O4S/c1-21(11-12-8-13(18)2-3-15(12)19)17(23)16-9-14(10-20-16)27(24,25)22-4-6-26-7-5-22/h2-3,8-10,20H,4-7,11H2,1H3
InChIKeyDDFTWOCGIQQNIT-UHFFFAOYSA-N
XLogP2.21
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 47092131
N-[(4-fluoro-3-methylphenyl)methyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 18129849
N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 47080839
4-morpholin-4-ylsulfonyl-N-propyl-1H-pyrrole-2-carboxamide
CID 18104892
N-benzyl-2-fluoro-N-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 9336448
N-[(4-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonylbenzamide
CID 8502036
N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
CID 115171586
N-[(2,4-dimethylphenyl)methyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 55582668
4-[[6-[(5-bromo-2-fluorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 60593593
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
CID 39996010
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxylate
CID 32557686
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 55580678

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 55580182) is N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is CN(Cc1cc(Br)ccc1F)C(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is DDFTWOCGIQQNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O4S/c1-21(11-12-8-13(18)2-3-15(12)19)17(23)16-9-14(10-20-16)27(24,25)22-4-6-26-7-5-22/h2-3,8-10,20H,4-7,11H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 460.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55580182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).