N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide

C17H20BrFN4O3S — CID 20851629

IUPACN-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2F)CC1
InChIInChI=1S/C17H20BrFN4O3S/c1-10-16(11(2)22-21-10)27(25,26)23-7-5-12(6-8-23)17(24)20-15-4-3-13(18)9-14(15)19/h3-4,9,12H,5-8H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyMCPQMSMQJZNVRP-UHFFFAOYSA-N
MW459.34 g/mol
LogP2.97
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide

N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 20851629) has the molecular formula C17H20BrFN4O3S and a molecular weight of 459.34 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID20851629
Molecular FormulaC17H20BrFN4O3S
Molecular Weight459.34 g/mol
Exact Mass458.04
IUPAC NameN-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2F)CC1
InChIInChI=1S/C17H20BrFN4O3S/c1-10-16(11(2)22-21-10)27(25,26)23-7-5-12(6-8-23)17(24)20-15-4-3-13(18)9-14(15)19/h3-4,9,12H,5-8H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyMCPQMSMQJZNVRP-UHFFFAOYSA-N
XLogP2.97
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 3240778
N-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxamide
CID 15990920
N-(2,4-dimethylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 20851631
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(3-methylphenyl)piperidine-3-carboxamide
CID 15990926
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 20851628
N-(4-bromo-2-fluorophenyl)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]benzamide
CID 156601409
N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 40500869
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-[3-(methylsulfanyl)phenyl]-4-piperidinecarboxamide
CID 6621680
N-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 15993937
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
CID 15999109
N-(4-bromo-3-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 16002735
N-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 20851630

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide (CID 20851629) is N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2F)CC1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is MCPQMSMQJZNVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4O3S/c1-10-16(11(2)22-21-10)27(25,26)23-7-5-12(6-8-23)17(24)20-15-4-3-13(18)9-14(15)19/h3-4,9,12H,5-8H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 459.34 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 20851629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).