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

C17H21BrN4O3S — CID 20851630

IUPACN-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H21BrN4O3S/c1-11-16(12(2)21-20-11)26(24,25)22-9-7-13(8-10-22)17(23)19-15-5-3-14(18)4-6-15/h3-6,13H,7-10H2,1-2H3,(H,19,23)(H,20,21)
InChIKeySYMKGTKYRGRFKR-UHFFFAOYSA-N
MW441.35 g/mol
LogP2.83
Rot. Bonds4

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

N-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 20851630) has the molecular formula C17H21BrN4O3S and a molecular weight of 441.35 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID20851630
Molecular FormulaC17H21BrN4O3S
Molecular Weight441.35 g/mol
Exact Mass440.05
IUPAC NameN-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H21BrN4O3S/c1-11-16(12(2)21-20-11)26(24,25)22-9-7-13(8-10-22)17(23)19-15-5-3-14(18)4-6-15/h3-6,13H,7-10H2,1-2H3,(H,19,23)(H,20,21)
InChIKeySYMKGTKYRGRFKR-UHFFFAOYSA-N
XLogP2.83
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 3240778
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CID 15990920
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CID 20851631
CID 20851631
CID 15990926
CID 15990926
CID 20851628
CID 20851628
CID 20851629
CID 20851629
CID 20851627
CID 20851627
CID 40500869
CID 40500869
CID 6621680
CID 6621680
CID 15993937
CID 15993937
CID 15998465
CID 15998465
CID 15999109
CID 15999109

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide (CID 20851630) is N-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-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)cc2)CC1.
What is the InChIKey of N-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is SYMKGTKYRGRFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3S/c1-11-16(12(2)21-20-11)26(24,25)22-9-7-13(8-10-22)17(23)19-15-5-3-14(18)4-6-15/h3-6,13H,7-10H2,1-2H3,(H,19,23)(H,20,21).
What are the key properties of N-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
N-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 441.35 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 20851630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).