N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide

C20H25BrFN3O3S — CID 55632145

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C
InChIInChI=1S/C20H25BrFN3O3S/c1-3-24(13-15-11-16(21)7-8-18(15)22)20(26)19-12-17(14-23(19)2)29(27,28)25-9-5-4-6-10-25/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3
InChIKeyFHYPMKWCYKPSHJ-UHFFFAOYSA-N
MW486.41 g/mol
LogP3.76
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide (PubChem CID 55632145) has the molecular formula C20H25BrFN3O3S and a molecular weight of 486.41 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
PubChem CID55632145
Molecular FormulaC20H25BrFN3O3S
Molecular Weight486.41 g/mol
Exact Mass485.08
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCCN(Cc1cc(Br)ccc1F)C(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C
InChIInChI=1S/C20H25BrFN3O3S/c1-3-24(13-15-11-16(21)7-8-18(15)22)20(26)19-12-17(14-23(19)2)29(27,28)25-9-5-4-6-10-25/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3
InChIKeyFHYPMKWCYKPSHJ-UHFFFAOYSA-N
XLogP3.76
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55632423
N-(2,5-difluorophenyl)-N,1-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 52837374
N-ethyl-1-methyl-N-phenyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 18102236
N,1-dimethyl-N-[(2-methylphenyl)methyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 18103125
N-ethyl-1-methyl-N-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 22518978
2-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-5-sulfamoylbenzamide
CID 55586408
N-(3-amino-2,2-dimethylpropyl)-N,1-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 119653220
N,N-diethyl-2-[4-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carbonyl)piperazin-1-yl]acetamide
CID 55452089
N-(4-chloro-2-fluorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087240
N-(2,4-difluorophenyl)-1-methyl-4-piperidin-1-ylsulfonyl-N-(thiophen-2-ylmethyl)pyrrole-2-carboxamide
CID 55887242
N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55594121
N,1-dimethyl-N-(4-methylphenyl)-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 6625756

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide (CID 55632145) is N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide is CCN(Cc1cc(Br)ccc1F)C(=O)c1cc(S(=O)(=O)N2CCCCC2)cn1C.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is FHYPMKWCYKPSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFN3O3S/c1-3-24(13-15-11-16(21)7-8-18(15)22)20(26)19-12-17(14-23(19)2)29(27,28)25-9-5-4-6-10-25/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 486.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 55632145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).