1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide

C19H27BrFN3O3S — CID 60609536

IUPAC1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
SMILESO=C(NCCCN1CCCC1)C1CCN(S(=O)(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C19H27BrFN3O3S/c20-16-4-5-17(21)18(14-16)28(26,27)24-12-6-15(7-13-24)19(25)22-8-3-11-23-9-1-2-10-23/h4-5,14-15H,1-3,6-13H2,(H,22,25)
InChIKeyZEUYQAWDHFHGIV-UHFFFAOYSA-N
MW476.41 g/mol
LogP2.59
Rot. Bonds7

About 1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide

1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide (PubChem CID 60609536) has the molecular formula C19H27BrFN3O3S and a molecular weight of 476.41 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
PubChem CID60609536
Molecular FormulaC19H27BrFN3O3S
Molecular Weight476.41 g/mol
Exact Mass475.09
IUPAC Name1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
SMILESO=C(NCCCN1CCCC1)C1CCN(S(=O)(=O)c2cc(Br)ccc2F)CC1
InChIInChI=1S/C19H27BrFN3O3S/c20-16-4-5-17(21)18(14-16)28(26,27)24-12-6-15(7-13-24)19(25)22-8-3-11-23-9-1-2-10-23/h4-5,14-15H,1-3,6-13H2,(H,22,25)
InChIKeyZEUYQAWDHFHGIV-UHFFFAOYSA-N
XLogP2.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(azepan-1-yl)ethyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55613661
5-bromo-2-fluoro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 60609677
1-(2,5-difluorophenyl)sulfonyl-N-(3-imidazol-1-ylpropyl)piperidine-4-carboxamide
CID 55407382
N-(3-piperidin-1-ylpropyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 27743802
1-(2-fluorophenyl)sulfonyl-N-nonylpiperidine-4-carboxamide
CID 46549939
N-(3-aminobutyl)-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 119499390
N-[3-(azepan-1-yl)propyl]-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidine-4-carboxamide
CID 20853494
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 4225977
N-(3-bromophenyl)-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46823369
N-[3-(4-chloro-2-methylphenoxy)propyl]-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 60578837
1-(2-carbamoylphenyl)sulfonyl-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 8531440
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 92682266

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide (CID 60609536) is 1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide is O=C(NCCCN1CCCC1)C1CCN(S(=O)(=O)c2cc(Br)ccc2F)CC1.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
The InChIKey is ZEUYQAWDHFHGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrFN3O3S/c20-16-4-5-17(21)18(14-16)28(26,27)24-12-6-15(7-13-24)19(25)22-8-3-11-23-9-1-2-10-23/h4-5,14-15H,1-3,6-13H2,(H,22,25).
What are the key properties of 1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide?
1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide has a molecular weight of 476.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 60609536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).