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

C18H23BrN4O3S — CID 15993937

IUPACN-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C18H23BrN4O3S/c1-11-10-15(19)4-5-16(11)20-18(24)14-6-8-23(9-7-14)27(25,26)17-12(2)21-22-13(17)3/h4-5,10,14H,6-9H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyPUCQEXUUXODPTM-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.14
Rot. Bonds4

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

N-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 15993937) has the molecular formula C18H23BrN4O3S and a molecular weight of 455.38 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID15993937
Molecular FormulaC18H23BrN4O3S
Molecular Weight455.38 g/mol
Exact Mass454.07
IUPAC NameN-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1
InChIInChI=1S/C18H23BrN4O3S/c1-11-10-15(19)4-5-16(11)20-18(24)14-6-8-23(9-7-14)27(25,26)17-12(2)21-22-13(17)3/h4-5,10,14H,6-9H2,1-3H3,(H,20,24)(H,21,22)
InChIKeyPUCQEXUUXODPTM-UHFFFAOYSA-N
XLogP3.14
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.14
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
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
CID 15990922
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)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 20851629
N-(2,3-dimethylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 20851627
N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 40500869
N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-N-methylpiperidine-4-carboxamide
CID 15998465
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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide (CID 15993937) is N-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide is Cc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is PUCQEXUUXODPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4O3S/c1-11-10-15(19)4-5-16(11)20-18(24)14-6-8-23(9-7-14)27(25,26)17-12(2)21-22-13(17)3/h4-5,10,14H,6-9H2,1-3H3,(H,20,24)(H,21,22).
What are the key properties of N-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
N-(4-bromo-2-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 455.38 g/mol, XLogP of 3.14, 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-methylphenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 15993937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).