N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

C22H28ClN7O3S — CID 142483120

IUPACN-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(Cl)c(N4CCC(C#N)CC4)c3)CC2)n1
InChIInChI=1S/C22H28ClN7O3S/c1-34(32,33)26-21-6-9-30(25-21)22(31)29-12-10-27(11-13-29)16-18-2-3-19(23)20(14-18)28-7-4-17(15-24)5-8-28/h2-3,6,9,14,17H,4-5,7-8,10-13,16H2,1H3,(H,25,26)
InChIKeyVTEYVGDRWSBURZ-UHFFFAOYSA-N
MW506.03 g/mol
LogP2.43
Rot. Bonds5

About N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide

N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (PubChem CID 142483120) has the molecular formula C22H28ClN7O3S and a molecular weight of 506.03 g/mol. Its IUPAC name is N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
PubChem CID142483120
Molecular FormulaC22H28ClN7O3S
Molecular Weight506.03 g/mol
Exact Mass505.17
IUPAC NameN-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(Cl)c(N4CCC(C#N)CC4)c3)CC2)n1
InChIInChI=1S/C22H28ClN7O3S/c1-34(32,33)26-21-6-9-30(25-21)22(31)29-12-10-27(11-13-29)16-18-2-3-19(23)20(14-18)28-7-4-17(15-24)5-8-28/h2-3,6,9,14,17H,4-5,7-8,10-13,16H2,1H3,(H,25,26)
InChIKeyVTEYVGDRWSBURZ-UHFFFAOYSA-N
XLogP2.43
TPSA114.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.03
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[4-[[4-chloro-3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142482933
N-[1-[4-[(4-chloro-3-methylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 158059799
N-[1-[4-[[3-(4-hydroxypiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 139413346
N-[1-[(2S)-4-[[4-chloro-3-(4-fluoropiperidin-1-yl)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 146517729
N-[1-[4-[[3-[(3R)-3-fluoropyrrolidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483158
N-[1-[(3R)-4-[[4-chloro-3-(4,4-difluoropiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483107
[4-[(4-chloro-3-piperazin-1-ylphenyl)methyl]piperazin-1-yl]-(3-methylpyrazol-1-yl)methanone
CID 145315706
tert-butyl 4-[5-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 135332237
1-[3-[[4-[3-(methanesulfonamido)pyrazole-1-carbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 139413387
[4-[(3-chloro-4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315789
N-[1-[4-[(4-chloro-1-benzothiophen-2-yl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 142483118
N-[1-[(3S)-4-[[3-(4-fluoropiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide
CID 146517661

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide (CID 142483120) is N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(Cl)c(N4CCC(C#N)CC4)c3)CC2)n1.
What is the InChIKey of N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
The InChIKey is VTEYVGDRWSBURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN7O3S/c1-34(32,33)26-21-6-9-30(25-21)22(31)29-12-10-27(11-13-29)16-18-2-3-19(23)20(14-18)28-7-4-17(15-24)5-8-28/h2-3,6,9,14,17H,4-5,7-8,10-13,16H2,1H3,(H,25,26).
What are the key properties of N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide?
N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide has a molecular weight of 506.03 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-chloro-3-(4-cyanopiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]methanesulfonamide is sourced from PubChem (CID 142483120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).