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

C18H21BrFN3O3S — CID 55632423

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C18H21BrFN3O3S/c1-22-12-15(27(25,26)23-7-3-2-4-8-23)10-17(22)18(24)21-11-13-9-14(19)5-6-16(13)20/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,21,24)
InChIKeyPWFBTJIPOOJYMS-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.03
Rot. Bonds5

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

N-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide (PubChem CID 55632423) has the molecular formula C18H21BrFN3O3S and a molecular weight of 458.35 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
PubChem CID55632423
Molecular FormulaC18H21BrFN3O3S
Molecular Weight458.35 g/mol
Exact Mass457.05
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C18H21BrFN3O3S/c1-22-12-15(27(25,26)23-7-3-2-4-8-23)10-17(22)18(24)21-11-13-9-14(19)5-6-16(13)20/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,21,24)
InChIKeyPWFBTJIPOOJYMS-UHFFFAOYSA-N
XLogP3.03
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-N-ethyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55632145
N-[(2-chlorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087222
N-benzyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46422728
1-methyl-4-pyrrolidin-1-ylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrole-2-carboxamide
CID 55737275
N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 55594121
1-methyl-4-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide
CID 46409954
N-(4-chloro-2-fluorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087240
N-(2-ethoxyethyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 87020144
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
1-methyl-4-piperidin-1-ylsulfonyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrrole-2-carboxamide
CID 46468442
1-methyl-4-piperidin-1-ylsulfonyl-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide;hydrochloride
CID 119510648
1-methyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 37311695

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide (CID 55632423) is N-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is PWFBTJIPOOJYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O3S/c1-22-12-15(27(25,26)23-7-3-2-4-8-23)10-17(22)18(24)21-11-13-9-14(19)5-6-16(13)20/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,21,24).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 458.35 g/mol, XLogP of 3.03, 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]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 55632423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).