1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide

C22H21BrCl2N4O3S — CID 19345200

IUPAC1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H21BrCl2N4O3S/c23-18-14-28(13-15-6-7-19(24)20(25)12-15)27-21(18)26-22(30)16-8-10-29(11-9-16)33(31,32)17-4-2-1-3-5-17/h1-7,12,14,16H,8-11,13H2,(H,26,27,30)
InChIKeyMSLUEOBHAOLPEL-UHFFFAOYSA-N
MW572.31 g/mol
LogP5.04
Rot. Bonds6

About 1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide

1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide (PubChem CID 19345200) has the molecular formula C22H21BrCl2N4O3S and a molecular weight of 572.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide
PubChem CID19345200
Molecular FormulaC22H21BrCl2N4O3S
Molecular Weight572.31 g/mol
Exact Mass569.99
IUPAC Name1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide
SMILESO=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H21BrCl2N4O3S/c23-18-14-28(13-15-6-7-19(24)20(25)12-15)27-21(18)26-22(30)16-8-10-29(11-9-16)33(31,32)17-4-2-1-3-5-17/h1-7,12,14,16H,8-11,13H2,(H,26,27,30)
InChIKeyMSLUEOBHAOLPEL-UHFFFAOYSA-N
XLogP5.04
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.31
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 19394773
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19286999
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 19405355
1-[(3,4-dichlorophenyl)methyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43922106
1-(3,4-dichlorophenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 24511493
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19392684
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43925168
1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
CID 55857681
1-(4-chlorophenyl)sulfonyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide
CID 19285252
1-(4-chlorophenyl)sulfonyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide
CID 19284740
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(4-bromopyrazol-1-yl)acetamide
CID 19524643

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide (CID 19345200) is 1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide?
The InChIKey is MSLUEOBHAOLPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrCl2N4O3S/c23-18-14-28(13-15-6-7-19(24)20(25)12-15)27-21(18)26-22(30)16-8-10-29(11-9-16)33(31,32)17-4-2-1-3-5-17/h1-7,12,14,16H,8-11,13H2,(H,26,27,30).
What are the key properties of 1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide has a molecular weight of 572.31 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 19345200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).